N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide

C150H156F19N33O17 — CID 159348267

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
SMILESCC(=O)OCCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)O1
InChIInChI=1S/C33H38F2N6O6.C30H29F5N6O2.C29H28F5N7O3.C29H28F5N7O2.C29H33F2N7O4/c1-20(42)45-16-17-46-32(2,3)26-18-37-29-25(10-9-21(19-41(26)29)22-6-4-8-24(34)27(22)35)38-30(43)40-14-11-33(12-15-40)23-7-5-13-36-28(23)39-31(44)47-33;31-22-6-3-5-20(26(22)32)19-8-9-24(27-39-38-25(41(27)16-19)15-30(33,34)35)37-29(43)40-12-10-17(11-13-40)21-14-18-4-1-2-7-23(18)36-28(21)42;30-19-5-1-3-17(21(19)31)16-6-7-20(23-38-39-24(41(23)15-16)27(8-9-27)29(32,33)34)36-25(42)40-13-10-28(11-14-40)18-4-2-12-35-22(18)37-26(43)44-28;30-19-5-1-3-17(21(19)31)16-6-7-20(23-38-39-24(41(23)15-16)28(8-9-28)29(32,33)34)36-26(43)40-13-10-27(11-14-40)18-4-2-12-35-22(18)37-25(27)42;1-28(2,41-3)25-36-35-24-21(10-9-17(16-38(24)25)18-6-4-8-20(30)22(18)31)33-26(39)37-14-11-29(12-15-37)19-7-5-13-32-23(19)34-27(40)42-29/h4-8,13,18,21,25H,9-12,14-17,19H2,1-3H3,(H,38,43)(H,36,39,44);1-7,14,17,19,24H,8-13,15-16H2,(H,36,42)(H,37,43);1-5,12,16,20H,6-11,13-15H2,(H,36,42)(H,35,37,43);1-5,12,16,20H,6-11,13-15H2,(H,36,43)(H,35,37,42);4-8,13,17,21H,9-12,14-16H2,1-3H3,(H,33,39)(H,32,34,40)/t21-,25-;19-,24-;2*16-,20-;17-,21-/m11111/s1
InChIKeyLGZRLXXEOWJXDZ-OHQTWBTESA-N
MW3054.07 g/mol
LogP25.96
Rot. Bonds21

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide (PubChem CID 159348267) has the molecular formula C150H156F19N33O17 and a molecular weight of 3054.07 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
PubChem CID159348267
Molecular FormulaC150H156F19N33O17
Molecular Weight3054.07 g/mol
Exact Mass3052.21
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
SMILESCC(=O)OCCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)O1
InChIInChI=1S/C33H38F2N6O6.C30H29F5N6O2.C29H28F5N7O3.C29H28F5N7O2.C29H33F2N7O4/c1-20(42)45-16-17-46-32(2,3)26-18-37-29-25(10-9-21(19-41(26)29)22-6-4-8-24(34)27(22)35)38-30(43)40-14-11-33(12-15-40)23-7-5-13-36-28(23)39-31(44)47-33;31-22-6-3-5-20(26(22)32)19-8-9-24(27-39-38-25(41(27)16-19)15-30(33,34)35)37-29(43)40-12-10-17(11-13-40)21-14-18-4-1-2-7-23(18)36-28(21)42;30-19-5-1-3-17(21(19)31)16-6-7-20(23-38-39-24(41(23)15-16)27(8-9-27)29(32,33)34)36-25(42)40-13-10-28(11-14-40)18-4-2-12-35-22(18)37-26(43)44-28;30-19-5-1-3-17(21(19)31)16-6-7-20(23-38-39-24(41(23)15-16)28(8-9-28)29(32,33)34)36-26(43)40-13-10-27(11-14-40)18-4-2-12-35-22(18)37-25(27)42;1-28(2,41-3)25-36-35-24-21(10-9-17(16-38(24)25)18-6-4-8-20(30)22(18)31)33-26(39)37-14-11-29(12-15-37)19-7-5-13-32-23(19)34-27(40)42-29/h4-8,13,18,21,25H,9-12,14-17,19H2,1-3H3,(H,38,43)(H,36,39,44);1-7,14,17,19,24H,8-13,15-16H2,(H,36,42)(H,37,43);1-5,12,16,20H,6-11,13-15H2,(H,36,42)(H,35,37,43);1-5,12,16,20H,6-11,13-15H2,(H,36,43)(H,35,37,42);4-8,13,17,21H,9-12,14-16H2,1-3H3,(H,33,39)(H,32,34,40)/t21-,25-;19-,24-;2*16-,20-;17-,21-/m11111/s1
InChIKeyLGZRLXXEOWJXDZ-OHQTWBTESA-N
XLogP25.96
TPSA575.63 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds21
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003054.07
LogP ≤ 525.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide (CID 159348267) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide is CC(=O)OCCOC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(CC(F)(F)F)nnc21)N1CCC(c2cc3ccccc3[nH]c2=O)CC1.O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c1nnc2C1(C(F)(F)F)CC1)N1CCC2(CC1)C(=O)Nc1ncccc12.O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)O1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
The InChIKey is LGZRLXXEOWJXDZ-OHQTWBTESA-N. The full InChI is InChI=1S/C33H38F2N6O6.C30H29F5N6O2.C29H28F5N7O3.C29H28F5N7O2.C29H33F2N7O4/c1-20(42)45-16-17-46-32(2,3)26-18-37-29-25(10-9-21(19-41(26)29)22-6-4-8-24(34)27(22)35)38-30(43)40-14-11-33(12-15-40)23-7-5-13-36-28(23)39-31(44)47-33;31-22-6-3-5-20(26(22)32)19-8-9-24(27-39-38-25(41(27)16-19)15-30(33,34)35)37-29(43)40-12-10-17(11-13-40)21-14-18-4-1-2-7-23(18)36-28(21)42;30-19-5-1-3-17(21(19)31)16-6-7-20(23-38-39-24(41(23)15-16)27(8-9-27)29(32,33)34)36-25(42)40-13-10-28(11-14-40)18-4-2-12-35-22(18)37-26(43)44-28;30-19-5-1-3-17(21(19)31)16-6-7-20(23-38-39-24(41(23)15-16)28(8-9-28)29(32,33)34)36-26(43)40-13-10-27(11-14-40)18-4-2-12-35-22(18)37-25(27)42;1-28(2,41-3)25-36-35-24-21(10-9-17(16-38(24)25)18-6-4-8-20(30)22(18)31)33-26(39)37-14-11-29(12-15-37)19-7-5-13-32-23(19)34-27(40)42-29/h4-8,13,18,21,25H,9-12,14-17,19H2,1-3H3,(H,38,43)(H,36,39,44);1-7,14,17,19,24H,8-13,15-16H2,(H,36,42)(H,37,43);1-5,12,16,20H,6-11,13-15H2,(H,36,42)(H,35,37,43);1-5,12,16,20H,6-11,13-15H2,(H,36,43)(H,35,37,42);4-8,13,17,21H,9-12,14-16H2,1-3H3,(H,33,39)(H,32,34,40)/t21-,25-;19-,24-;2*16-,20-;17-,21-/m11111/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide?
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide has a molecular weight of 3054.07 g/mol, XLogP of 25.96, 21 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 159348267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).