(8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C29H29FN4O2 — CID 54667010

IUPAC(8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESN#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccc(F)cc5)CCCCN4[C@H]3CO)cc2)cc1
InChIInChI=1S/C29H29FN4O2/c30-24-11-13-25(14-12-24)32-29(36)33-15-1-2-16-34-26(18-33)28(27(34)19-35)23-9-7-22(8-10-23)21-5-3-20(17-31)4-6-21/h3-14,26-28,35H,1-2,15-16,18-19H2,(H,32,36)/t26-,27+,28+/m1/s1
InChIKeyCJXLQMIVPHJLDO-PKTNWEFCSA-N
MW484.58 g/mol
LogP4.82
Rot. Bonds4

About (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667010) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54667010
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name(8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESN#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccc(F)cc5)CCCCN4[C@H]3CO)cc2)cc1
InChIInChI=1S/C29H29FN4O2/c30-24-11-13-25(14-12-24)32-29(36)33-15-1-2-16-34-26(18-33)28(27(34)19-35)23-9-7-22(8-10-23)21-5-3-20(17-31)4-6-21/h3-14,26-28,35H,1-2,15-16,18-19H2,(H,32,36)/t26-,27+,28+/m1/s1
InChIKeyCJXLQMIVPHJLDO-PKTNWEFCSA-N
XLogP4.82
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667435
(8S,9S,10R)-N-(4-fluorophenyl)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669328
(8R,9R,10R)-N-(4-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668878
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667401
(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667404
(8S,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667398
(8R,9R,10S)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669028
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669027
(8R,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667672
(8S,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667673
1-[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668206
9-[4-[2-(2,4-difluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 123789372

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667010) is (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccc(F)cc5)CCCCN4[C@H]3CO)cc2)cc1.
What is the InChIKey of (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is CJXLQMIVPHJLDO-PKTNWEFCSA-N. The full InChI is InChI=1S/C29H29FN4O2/c30-24-11-13-25(14-12-24)32-29(36)33-15-1-2-16-34-26(18-33)28(27(34)19-35)23-9-7-22(8-10-23)21-5-3-20(17-31)4-6-21/h3-14,26-28,35H,1-2,15-16,18-19H2,(H,32,36)/t26-,27+,28+/m1/s1.
What are the key properties of (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).