(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C29H29FN4O2 — CID 54667401

IUPAC(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESN#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5cccc(F)c5)CCCCN4[C@H]3CO)cc2)c1
InChIInChI=1S/C29H29FN4O2/c30-24-7-4-8-25(16-24)32-29(36)33-13-1-2-14-34-26(18-33)28(27(34)19-35)22-11-9-21(10-12-22)23-6-3-5-20(15-23)17-31/h3-12,15-16,26-28,35H,1-2,13-14,18-19H2,(H,32,36)/t26-,27+,28-/m1/s1
InChIKeyCBPIBJRMLNNXRJ-OZNIXHKMSA-N
MW484.58 g/mol
LogP4.82
Rot. Bonds4

About (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667401) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54667401
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESN#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5cccc(F)c5)CCCCN4[C@H]3CO)cc2)c1
InChIInChI=1S/C29H29FN4O2/c30-24-7-4-8-25(16-24)32-29(36)33-13-1-2-14-34-26(18-33)28(27(34)19-35)22-11-9-21(10-12-22)23-6-3-5-20(15-23)17-31/h3-12,15-16,26-28,35H,1-2,13-14,18-19H2,(H,32,36)/t26-,27+,28-/m1/s1
InChIKeyCBPIBJRMLNNXRJ-OZNIXHKMSA-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

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Related Compounds

(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
(8S,9S,10R)-9-[4-(4-cyanophenyl)phenyl]-N-(4-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667010
(8R,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668123
3-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(2-pyridin-4-ylacetyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile
CID 54668866
cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667820
cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54666808
(8R,9R,10S)-9-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 118072280
(8S,9S,10R)-N-(4-fluorophenyl)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669328

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667401) is (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5cccc(F)c5)CCCCN4[C@H]3CO)cc2)c1.
What is the InChIKey of (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is CBPIBJRMLNNXRJ-OZNIXHKMSA-N. The full InChI is InChI=1S/C29H29FN4O2/c30-24-7-4-8-25(16-24)32-29(36)33-13-1-2-14-34-26(18-33)28(27(34)19-35)22-11-9-21(10-12-22)23-6-3-5-20(15-23)17-31/h3-12,15-16,26-28,35H,1-2,13-14,18-19H2,(H,32,36)/t26-,27+,28-/m1/s1.
What are the key properties of (8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-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,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).