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

C33H38F2N6O5 — CID 59722744

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(oxolan-3-yloxy)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
SMILESCC(C)(OC1CCOC1)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C33H38F2N6O5/c1-32(2,45-21-10-16-44-19-21)26-17-37-29-25(9-8-20(18-41(26)29)22-5-3-7-24(34)27(22)35)38-30(42)40-14-11-33(12-15-40)23-6-4-13-36-28(23)39-31(43)46-33/h3-7,13,17,20-21,25H,8-12,14-16,18-19H2,1-2H3,(H,38,42)(H,36,39,43)/t20-,21?,25-/m1/s1
InChIKeyBUXHVMZZRVWUOC-LDJSFYOUSA-N
MW636.70 g/mol
LogP5.48
Rot. Bonds5

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(oxolan-3-yloxy)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-(oxolan-3-yloxy)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 59722744) has the molecular formula C33H38F2N6O5 and a molecular weight of 636.70 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(oxolan-3-yloxy)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-(oxolan-3-yloxy)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 CID59722744
Molecular FormulaC33H38F2N6O5
Molecular Weight636.70 g/mol
Exact Mass636.29
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(oxolan-3-yloxy)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
SMILESCC(C)(OC1CCOC1)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C33H38F2N6O5/c1-32(2,45-21-10-16-44-19-21)26-17-37-29-25(9-8-20(18-41(26)29)22-5-3-7-24(34)27(22)35)38-30(42)40-14-11-33(12-15-40)23-6-4-13-36-28(23)39-31(43)46-33/h3-7,13,17,20-21,25H,8-12,14-16,18-19H2,1-2H3,(H,38,42)(H,36,39,43)/t20-,21?,25-/m1/s1
InChIKeyBUXHVMZZRVWUOC-LDJSFYOUSA-N
XLogP5.48
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(oxolan-3-yloxy)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-(oxolan-3-yloxy)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-(oxolan-3-yloxy)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 59722744) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(oxolan-3-yloxy)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-(oxolan-3-yloxy)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-(oxolan-3-yloxy)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 CC(C)(OC1CCOC1)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-(oxolan-3-yloxy)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 BUXHVMZZRVWUOC-LDJSFYOUSA-N. The full InChI is InChI=1S/C33H38F2N6O5/c1-32(2,45-21-10-16-44-19-21)26-17-37-29-25(9-8-20(18-41(26)29)22-5-3-7-24(34)27(22)35)38-30(42)40-14-11-33(12-15-40)23-6-4-13-36-28(23)39-31(43)46-33/h3-7,13,17,20-21,25H,8-12,14-16,18-19H2,1-2H3,(H,38,42)(H,36,39,43)/t20-,21?,25-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(oxolan-3-yloxy)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-(oxolan-3-yloxy)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 636.70 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(oxolan-3-yloxy)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 59722744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).