2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

C31H32F2N4O3 — CID 67449972

IUPAC2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
SMILESO=C1Nc2ccccc2CCN1C1CCN(C(=O)O)C(C2CCC(c3cccc(F)c3F)Cc3cccnc32)C1
InChIInChI=1S/C31H32F2N4O3/c32-25-8-3-7-23(28(25)33)20-10-11-24(29-21(17-20)6-4-14-34-29)27-18-22(13-16-37(27)31(39)40)36-15-12-19-5-1-2-9-26(19)35-30(36)38/h1-9,14,20,22,24,27H,10-13,15-18H2,(H,35,38)(H,39,40)
InChIKeyXQOSPNPHTWRPOY-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.16
Rot. Bonds3

About 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid

2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (PubChem CID 67449972) has the molecular formula C31H32F2N4O3 and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
PubChem CID67449972
Molecular FormulaC31H32F2N4O3
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
SMILESO=C1Nc2ccccc2CCN1C1CCN(C(=O)O)C(C2CCC(c3cccc(F)c3F)Cc3cccnc32)C1
InChIInChI=1S/C31H32F2N4O3/c32-25-8-3-7-23(28(25)33)20-10-11-24(29-21(17-20)6-4-14-34-29)27-18-22(13-16-37(27)31(39)40)36-15-12-19-5-1-2-9-26(19)35-30(36)38/h1-9,14,20,22,24,27H,10-13,15-18H2,(H,35,38)(H,39,40)
InChIKeyXQOSPNPHTWRPOY-UHFFFAOYSA-N
XLogP6.16
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid (CID 67449972) is 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is O=C1Nc2ccccc2CCN1C1CCN(C(=O)O)C(C2CCC(c3cccc(F)c3F)Cc3cccnc32)C1.
What is the InChIKey of 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?
The InChIKey is XQOSPNPHTWRPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O3/c32-25-8-3-7-23(28(25)33)20-10-11-24(29-21(17-20)6-4-14-34-29)27-18-22(13-16-37(27)31(39)40)36-15-12-19-5-1-2-9-26(19)35-30(36)38/h1-9,14,20,22,24,27H,10-13,15-18H2,(H,35,38)(H,39,40).
What are the key properties of 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid?
2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid has a molecular weight of 546.62 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67449972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).