5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile

C24H25FN4O2 — CID 164693018

IUPAC5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)c1
InChIInChI=1S/C24H25FN4O2/c25-19-4-1-3-15(7-19)9-22-18-10-17(21-5-2-6-23(30)29(21)22)13-28(14-18)24(31)20-8-16(11-26)12-27-20/h1,3-4,7-8,12,17-18,21-22,27H,2,5-6,9-10,13-14H2/t17-,18+,21+,22+/m1/s1
InChIKeyCVAURLWHSRGIHY-KSCDAYEDSA-N
MW420.49 g/mol
LogP3.11
Rot. Bonds3

About 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 164693018) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID164693018
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)c1
InChIInChI=1S/C24H25FN4O2/c25-19-4-1-3-15(7-19)9-22-18-10-17(21-5-2-6-23(30)29(21)22)13-28(14-18)24(31)20-8-16(11-26)12-27-20/h1,3-4,7-8,12,17-18,21-22,27H,2,5-6,9-10,13-14H2/t17-,18+,21+,22+/m1/s1
InChIKeyCVAURLWHSRGIHY-KSCDAYEDSA-N
XLogP3.11
TPSA80.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile 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

(1R,2S,8S,9S)-11-(2,6-dimethylpyrimidine-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307380
(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163305838
(1R,2S,8S,9S)-11-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one;formic acid
CID 171317038
(1R,2S,8S,9S)-11-(1H-imidazole-5-carbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163316686
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163311364
4-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 163309204
[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
(5R)-5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]pyrrolidin-2-one
CID 163313953
(1R,2S,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165417524
3-[[(1R,2S,8S,9S)-8-benzyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]benzoic acid
CID 164691219
3-[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-5-fluorobenzonitrile
CID 163313856

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile (CID 164693018) is 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)c1.
What is the InChIKey of 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is CVAURLWHSRGIHY-KSCDAYEDSA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-19-4-1-3-15(7-19)9-22-18-10-17(21-5-2-6-23(30)29(21)22)13-28(14-18)24(31)20-8-16(11-26)12-27-20/h1,3-4,7-8,12,17-18,21-22,27H,2,5-6,9-10,13-14H2/t17-,18+,21+,22+/m1/s1.
What are the key properties of 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 164693018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).