1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

C29H28F5N5O3 — CID 11556118

IUPAC1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ncccc2C2(CCN(C(=O)C[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)O1
InChIInChI=1S/C29H28F5N5O3/c30-22-5-1-3-20(24(22)31)18-7-6-17(26-36-15-19(39(26)16-18)14-29(32,33)34)13-23(40)38-11-8-28(9-12-38)21-4-2-10-35-25(21)37-27(41)42-28/h1-5,10,15,17-18H,6-9,11-14,16H2,(H,35,37,41)/t17-,18+/m0/s1
InChIKeyJPUJITILXWJBBF-ZWKOTPCHSA-N
MW589.57 g/mol
LogP5.79
Rot. Bonds4

About 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-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-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (PubChem CID 11556118) has the molecular formula C29H28F5N5O3 and a molecular weight of 589.57 g/mol. Its IUPAC name is 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
PubChem CID11556118
Molecular FormulaC29H28F5N5O3
Molecular Weight589.57 g/mol
Exact Mass589.21
IUPAC Name1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ncccc2C2(CCN(C(=O)C[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)O1
InChIInChI=1S/C29H28F5N5O3/c30-22-5-1-3-20(24(22)31)18-7-6-17(26-36-15-19(39(26)16-18)14-29(32,33)34)13-23(40)38-11-8-28(9-12-38)21-4-2-10-35-25(21)37-27(41)42-28/h1-5,10,15,17-18H,6-9,11-14,16H2,(H,35,37,41)/t17-,18+/m0/s1
InChIKeyJPUJITILXWJBBF-ZWKOTPCHSA-N
XLogP5.79
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (CID 11556118) is 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is O=C1Nc2ncccc2C2(CCN(C(=O)C[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c(CC(F)(F)F)cnc43)CC2)O1.
What is the InChIKey of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The InChIKey is JPUJITILXWJBBF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C29H28F5N5O3/c30-22-5-1-3-20(24(22)31)18-7-6-17(26-36-15-19(39(26)16-18)14-29(32,33)34)13-23(40)38-11-8-28(9-12-38)21-4-2-10-35-25(21)37-27(41)42-28/h1-5,10,15,17-18H,6-9,11-14,16H2,(H,35,37,41)/t17-,18+/m0/s1.
What are the key properties of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-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-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one has a molecular weight of 589.57 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 11556118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).