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

C31H36F2N6O5 — CID 11541774

IUPACN-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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)(OCCO)c1cnc2n1C[C@H](c1c(F)cccc1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C31H36F2N6O5/c1-30(2,43-16-15-40)24-17-35-27-23(9-8-19(18-39(24)27)25-21(32)6-3-7-22(25)33)36-28(41)38-13-10-31(11-14-38)20-5-4-12-34-26(20)37-29(42)44-31/h3-7,12,17,19,23,40H,8-11,13-16,18H2,1-2H3,(H,36,41)(H,34,37,42)/t19-,23-/m1/s1
InChIKeyWTPQBSSUAONTFT-AUSIDOKSSA-N
MW610.66 g/mol
LogP4.68
Rot. Bonds6

About N-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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 11541774) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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 CID11541774
Molecular FormulaC31H36F2N6O5
Molecular Weight610.66 g/mol
Exact Mass610.27
IUPAC NameN-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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)(OCCO)c1cnc2n1C[C@H](c1c(F)cccc1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C31H36F2N6O5/c1-30(2,43-16-15-40)24-17-35-27-23(9-8-19(18-39(24)27)25-21(32)6-3-7-22(25)33)36-28(41)38-13-10-31(11-14-38)20-5-4-12-34-26(20)37-29(42)44-31/h3-7,12,17,19,23,40H,8-11,13-16,18H2,1-2H3,(H,36,41)(H,34,37,42)/t19-,23-/m1/s1
InChIKeyWTPQBSSUAONTFT-AUSIDOKSSA-N
XLogP4.68
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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 11541774) is N-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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)(OCCO)c1cnc2n1C[C@H](c1c(F)cccc1F)CC[C@H]2NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.
What is the InChIKey of N-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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 WTPQBSSUAONTFT-AUSIDOKSSA-N. The full InChI is InChI=1S/C31H36F2N6O5/c1-30(2,43-16-15-40)24-17-35-27-23(9-8-19(18-39(24)27)25-21(32)6-3-7-22(25)33)36-28(41)38-13-10-31(11-14-38)20-5-4-12-34-26(20)37-29(42)44-31/h3-7,12,17,19,23,40H,8-11,13-16,18H2,1-2H3,(H,36,41)(H,34,37,42)/t19-,23-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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 610.66 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,6-difluorophenyl)-3-[2-(2-hydroxyethoxy)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 11541774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).