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]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

C30H31F5N6O2 — CID 11498087

IUPAC1'-[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]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ncccc2C2(CCN(CC[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)O1
InChIInChI=1S/C30H31F5N6O2/c31-22-5-1-3-20(23(22)32)19-7-6-18(25-38-39-26(41(25)17-19)28(9-10-28)30(33,34)35)8-14-40-15-11-29(12-16-40)21-4-2-13-36-24(21)37-27(42)43-29/h1-5,13,18-19H,6-12,14-17H2,(H,36,37,42)/t18-,19+/m0/s1
InChIKeyYAYAXTKDILWWLP-RBUKOAKNSA-N
MW602.61 g/mol
LogP6.15
Rot. Bonds5

About 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]ethyl]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]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (PubChem CID 11498087) has the molecular formula C30H31F5N6O2 and a molecular weight of 602.61 g/mol. Its IUPAC name is 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]ethyl]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-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
PubChem CID11498087
Molecular FormulaC30H31F5N6O2
Molecular Weight602.61 g/mol
Exact Mass602.24
IUPAC Name1'-[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]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ncccc2C2(CCN(CC[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)O1
InChIInChI=1S/C30H31F5N6O2/c31-22-5-1-3-20(23(22)32)19-7-6-18(25-38-39-26(41(25)17-19)28(9-10-28)30(33,34)35)8-14-40-15-11-29(12-16-40)21-4-2-13-36-24(21)37-27(42)43-29/h1-5,13,18-19H,6-12,14-17H2,(H,36,37,42)/t18-,19+/m0/s1
InChIKeyYAYAXTKDILWWLP-RBUKOAKNSA-N
XLogP6.15
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]ethyl]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-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]ethyl]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-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (CID 11498087) is 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]ethyl]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-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]ethyl]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-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is O=C1Nc2ncccc2C2(CCN(CC[C@@H]3CC[C@@H](c4cccc(F)c4F)Cn4c3nnc4C3(C(F)(F)F)CC3)CC2)O1.
What is the InChIKey of 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]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The InChIKey is YAYAXTKDILWWLP-RBUKOAKNSA-N. The full InChI is InChI=1S/C30H31F5N6O2/c31-22-5-1-3-20(23(22)32)19-7-6-18(25-38-39-26(41(25)17-19)28(9-10-28)30(33,34)35)8-14-40-15-11-29(12-16-40)21-4-2-13-36-24(21)37-27(42)43-29/h1-5,13,18-19H,6-12,14-17H2,(H,36,37,42)/t18-,19+/m0/s1.
What are the key properties of 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]ethyl]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]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one has a molecular weight of 602.61 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]ethyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 11498087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).