N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

C31H37F2N7O3 — CID 59722589

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
SMILESCN(C)C(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C31H37F2N7O3/c1-30(2,38(3)4)24-17-35-27-23(11-10-19(18-40(24)27)20-7-5-9-22(32)25(20)33)36-28(41)39-15-12-31(13-16-39)21-8-6-14-34-26(21)37-29(42)43-31/h5-9,14,17,19,23H,10-13,15-16,18H2,1-4H3,(H,36,41)(H,34,37,42)/t19-,23-/m1/s1
InChIKeyQFCRLLKUWCRXDA-AUSIDOKSSA-N
MW593.68 g/mol
LogP5.23
Rot. Bonds4

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-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-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide (PubChem CID 59722589) has the molecular formula C31H37F2N7O3 and a molecular weight of 593.68 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
PubChem CID59722589
Molecular FormulaC31H37F2N7O3
Molecular Weight593.68 g/mol
Exact Mass593.29
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
SMILESCN(C)C(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C31H37F2N7O3/c1-30(2,38(3)4)24-17-35-27-23(11-10-19(18-40(24)27)20-7-5-9-22(32)25(20)33)36-28(41)39-15-12-31(13-16-39)21-8-6-14-34-26(21)37-29(42)43-31/h5-9,14,17,19,23H,10-13,15-16,18H2,1-4H3,(H,36,41)(H,34,37,42)/t19-,23-/m1/s1
InChIKeyQFCRLLKUWCRXDA-AUSIDOKSSA-N
XLogP5.23
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-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-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide (CID 59722589) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide is CN(C)C(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is QFCRLLKUWCRXDA-AUSIDOKSSA-N. The full InChI is InChI=1S/C31H37F2N7O3/c1-30(2,38(3)4)24-17-35-27-23(11-10-19(18-40(24)27)20-7-5-9-22(32)25(20)33)36-28(41)39-15-12-31(13-16-39)21-8-6-14-34-26(21)37-29(42)43-31/h5-9,14,17,19,23H,10-13,15-16,18H2,1-4H3,(H,36,41)(H,34,37,42)/t19-,23-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-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-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 593.68 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(dimethylamino)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 59722589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).