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

C32H38F2N6O4 — CID 11671663

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-propan-2-yloxypropan-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
SMILESCC(C)OC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C32H38F2N6O4/c1-19(2)43-31(3,4)25-17-36-28-24(11-10-20(18-40(25)28)21-7-5-9-23(33)26(21)34)37-29(41)39-15-12-32(13-16-39)22-8-6-14-35-27(22)38-30(42)44-32/h5-9,14,17,19-20,24H,10-13,15-16,18H2,1-4H3,(H,37,41)(H,35,38,42)/t20-,24-/m1/s1
InChIKeyKKBNCUITULLVOK-HYBUGGRVSA-N
MW608.69 g/mol
LogP6.10
Rot. Bonds5

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-propan-2-yloxypropan-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-propan-2-yloxypropan-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 11671663) has the molecular formula C32H38F2N6O4 and a molecular weight of 608.69 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-propan-2-yloxypropan-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-propan-2-yloxypropan-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 CID11671663
Molecular FormulaC32H38F2N6O4
Molecular Weight608.69 g/mol
Exact Mass608.29
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-propan-2-yloxypropan-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
SMILESCC(C)OC(C)(C)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C32H38F2N6O4/c1-19(2)43-31(3,4)25-17-36-28-24(11-10-20(18-40(25)28)21-7-5-9-23(33)26(21)34)37-29(41)39-15-12-32(13-16-39)22-8-6-14-35-27(22)38-30(42)44-32/h5-9,14,17,19-20,24H,10-13,15-16,18H2,1-4H3,(H,37,41)(H,35,38,42)/t20-,24-/m1/s1
InChIKeyKKBNCUITULLVOK-HYBUGGRVSA-N
XLogP6.10
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-propan-2-yloxypropan-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-propan-2-yloxypropan-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-propan-2-yloxypropan-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 11671663) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-propan-2-yloxypropan-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-propan-2-yloxypropan-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-propan-2-yloxypropan-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)OC(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-propan-2-yloxypropan-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 KKBNCUITULLVOK-HYBUGGRVSA-N. The full InChI is InChI=1S/C32H38F2N6O4/c1-19(2)43-31(3,4)25-17-36-28-24(11-10-20(18-40(25)28)21-7-5-9-23(33)26(21)34)37-29(41)39-15-12-32(13-16-39)22-8-6-14-35-27(22)38-30(42)44-32/h5-9,14,17,19-20,24H,10-13,15-16,18H2,1-4H3,(H,37,41)(H,35,38,42)/t20-,24-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-propan-2-yloxypropan-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-propan-2-yloxypropan-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 608.69 g/mol, XLogP of 6.10, 5 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-propan-2-yloxypropan-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 11671663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).