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

C29H32F2N6O4 — CID 54587762

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-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-hydroxypropan-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 54587762) has the molecular formula C29H32F2N6O4 and a molecular weight of 566.61 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-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 Name: N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-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: 54587762
• Molecular Formula: C29H32F2N6O4
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.25
• IUPAC Name: N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-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
• SMILES: CC(C)(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
• InChI: InChI=1S/C29H32F2N6O4/c1-28(2,40)22-15-33-25-21(9-8-17(16-37(22)25)18-5-3-7-20(30)23(18)31)34-26(38)36-13-10-29(11-14-36)19-6-4-12-32-24(19)35-27(39)41-29/h3-7,12,15,17,21,40H,8-11,13-14,16H2,1-2H3,(H,34,38)(H,32,35,39)/t17-,21-/m1/s1
• InChIKey: CGDYLVJZINGUBY-DYESRHJHSA-N
• XLogP: 4.67
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-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-hydroxypropan-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 54587762) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-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-hydroxypropan-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-hydroxypropan-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 CC(C)(O)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-hydroxypropan-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 CGDYLVJZINGUBY-DYESRHJHSA-N. The full InChI is InChI=1S/C29H32F2N6O4/c1-28(2,40)22-15-33-25-21(9-8-17(16-37(22)25)18-5-3-7-20(30)23(18)31)34-26(38)36-13-10-29(11-14-36)19-6-4-12-32-24(19)35-27(39)41-29/h3-7,12,15,17,21,40H,8-11,13-14,16H2,1-2H3,(H,34,38)(H,32,35,39)/t17-,21-/m1/s1.

What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxypropan-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-hydroxypropan-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 566.61 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 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-hydroxypropan-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 54587762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).