N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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

C29H33F2N7O3 — CID 59722553

IUPACN-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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
SMILESCC(C)(N)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C29H33F2N7O3/c1-28(2,32)22-15-34-25-21(9-8-17(16-38(22)25)18-5-3-7-20(30)23(18)31)35-26(39)37-13-10-29(11-14-37)19-6-4-12-33-24(19)36-27(40)41-29/h3-7,12,15,17,21H,8-11,13-14,16,32H2,1-2H3,(H,35,39)(H,33,36,40)/t17-,21-/m1/s1
InChIKeyLLNFENYUJQWGGQ-DYESRHJHSA-N
MW565.63 g/mol
LogP4.63
Rot. Bonds3

About N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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 59722553) has the molecular formula C29H33F2N7O3 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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 CID59722553
Molecular FormulaC29H33F2N7O3
Molecular Weight565.63 g/mol
Exact Mass565.26
IUPAC NameN-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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
SMILESCC(C)(N)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C29H33F2N7O3/c1-28(2,32)22-15-34-25-21(9-8-17(16-38(22)25)18-5-3-7-20(30)23(18)31)35-26(39)37-13-10-29(11-14-37)19-6-4-12-33-24(19)36-27(40)41-29/h3-7,12,15,17,21H,8-11,13-14,16,32H2,1-2H3,(H,35,39)(H,33,36,40)/t17-,21-/m1/s1
InChIKeyLLNFENYUJQWGGQ-DYESRHJHSA-N
XLogP4.63
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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 59722553) is N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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 CC(C)(N)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.
What is the InChIKey of N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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 LLNFENYUJQWGGQ-DYESRHJHSA-N. The full InChI is InChI=1S/C29H33F2N7O3/c1-28(2,32)22-15-34-25-21(9-8-17(16-38(22)25)18-5-3-7-20(30)23(18)31)35-26(39)37-13-10-29(11-14-37)19-6-4-12-33-24(19)36-27(40)41-29/h3-7,12,15,17,21H,8-11,13-14,16,32H2,1-2H3,(H,35,39)(H,33,36,40)/t17-,21-/m1/s1.
What are the key properties of N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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 565.63 g/mol, XLogP of 4.63, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-3-(2-aminopropan-2-yl)-6-(2,3-difluorophenyl)-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 59722553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).