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

C29H29F5N6O3 — CID 59722602

IUPACN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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
SMILESO=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CCC(F)(F)F)cnc43)CC2)O1
InChIInChI=1S/C29H29F5N6O3/c30-21-5-1-3-19(23(21)31)17-6-7-22(25-36-15-18(40(25)16-17)8-9-29(32,33)34)37-26(41)39-13-10-28(11-14-39)20-4-2-12-35-24(20)38-27(42)43-28/h1-5,12,15,17,22H,6-11,13-14,16H2,(H,37,41)(H,35,38,42)/t17-,22-/m1/s1
InChIKeyLBLZWFVFIUFICV-VGOFRKELSA-N
MW604.58 g/mol
LogP5.93
Rot. Bonds4

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 59722602) has the molecular formula C29H29F5N6O3 and a molecular weight of 604.58 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 CID59722602
Molecular FormulaC29H29F5N6O3
Molecular Weight604.58 g/mol
Exact Mass604.22
IUPAC NameN-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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
SMILESO=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CCC(F)(F)F)cnc43)CC2)O1
InChIInChI=1S/C29H29F5N6O3/c30-21-5-1-3-19(23(21)31)17-6-7-22(25-36-15-18(40(25)16-17)8-9-29(32,33)34)37-26(41)39-13-10-28(11-14-39)20-4-2-12-35-24(20)38-27(42)43-28/h1-5,12,15,17,22H,6-11,13-14,16H2,(H,37,41)(H,35,38,42)/t17-,22-/m1/s1
InChIKeyLBLZWFVFIUFICV-VGOFRKELSA-N
XLogP5.93
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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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Related Compounds

N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-hydroxybutan-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 11497920
2-[2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]propan-2-yloxy]ethyl acetate
CID 11527522
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 59722673
N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-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;2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]acetic acid;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-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-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;methyl 2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[(2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carbonyl)amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]acetate
CID 162197006
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 54586710
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11497476
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11526725
1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one;1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one;1'-[2-[(6R,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-2-one
CID 160910815
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-propanoylazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11562547
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(1-hydroxycyclopropyl)-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-(2-hydroxyethoxy)propan-2-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(8-oxo-9H-purin-7-yl)piperidine-1-carboxamide;N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3-hydroxypentan-3-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-(3-methoxypentan-3-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-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2,4-dioxoimidazolidin-1-yl)piperidine-1-carboxamide
CID 158519569
propan-2-yl 2-[(6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-yl]acetate
CID 59722583
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487059

Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 59722602) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 O=C1Nc2ncccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CCC(F)(F)F)cnc43)CC2)O1.
What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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 LBLZWFVFIUFICV-VGOFRKELSA-N. The full InChI is InChI=1S/C29H29F5N6O3/c30-21-5-1-3-19(23(21)31)17-6-7-22(25-36-15-18(40(25)16-17)8-9-29(32,33)34)37-26(41)39-13-10-28(11-14-39)20-4-2-12-35-24(20)38-27(42)43-28/h1-5,12,15,17,22H,6-11,13-14,16H2,(H,37,41)(H,35,38,42)/t17-,22-/m1/s1.
What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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 604.58 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(3,3,3-trifluoropropyl)-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 59722602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).