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

C32H35F5N6O4 — CID 59722622

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(3,3,3-trifluoropropoxy)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)(OCCC(F)(F)F)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C32H35F5N6O4/c1-30(2,46-16-12-32(35,36)37)24-17-39-27-23(9-8-19(18-43(24)27)20-5-3-7-22(33)25(20)34)40-28(44)42-14-10-31(11-15-42)21-6-4-13-38-26(21)41-29(45)47-31/h3-7,13,17,19,23H,8-12,14-16,18H2,1-2H3,(H,40,44)(H,38,41,45)/t19-,23-/m1/s1
InChIKeySMDFBVDPOYIENV-AUSIDOKSSA-N
MW662.66 g/mol
LogP6.64
Rot. Bonds6

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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 59722622) has the molecular formula C32H35F5N6O4 and a molecular weight of 662.66 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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 CID59722622
Molecular FormulaC32H35F5N6O4
Molecular Weight662.66 g/mol
Exact Mass662.26
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(3,3,3-trifluoropropoxy)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)(OCCC(F)(F)F)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C32H35F5N6O4/c1-30(2,46-16-12-32(35,36)37)24-17-39-27-23(9-8-19(18-43(24)27)20-5-3-7-22(33)25(20)34)40-28(44)42-14-10-31(11-15-42)21-6-4-13-38-26(21)41-29(45)47-31/h3-7,13,17,19,23H,8-12,14-16,18H2,1-2H3,(H,40,44)(H,38,41,45)/t19-,23-/m1/s1
InChIKeySMDFBVDPOYIENV-AUSIDOKSSA-N
XLogP6.64
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.66
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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 59722622) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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)(OCCC(F)(F)F)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-(3,3,3-trifluoropropoxy)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 SMDFBVDPOYIENV-AUSIDOKSSA-N. The full InChI is InChI=1S/C32H35F5N6O4/c1-30(2,46-16-12-32(35,36)37)24-17-39-27-23(9-8-19(18-43(24)27)20-5-3-7-22(33)25(20)34)40-28(44)42-14-10-31(11-15-42)21-6-4-13-38-26(21)41-29(45)47-31/h3-7,13,17,19,23H,8-12,14-16,18H2,1-2H3,(H,40,44)(H,38,41,45)/t19-,23-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[2-(3,3,3-trifluoropropoxy)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-(3,3,3-trifluoropropoxy)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 662.66 g/mol, XLogP of 6.64, 6 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-(3,3,3-trifluoropropoxy)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 59722622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).