(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C26H26FN3O3 — CID 90430865

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1(C)OC(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc21
InChIInChI=1S/C26H26FN3O3/c1-26(2)21-8-6-14(11-20(21)25(32)33-26)15-3-4-16(22(27)12-15)9-19(13-28)30-24(31)23-17-5-7-18(10-17)29-23/h3-4,6,8,11-12,17-19,23,29H,5,7,9-10H2,1-2H3,(H,30,31)/t17-,18+,19-,23-/m0/s1
InChIKeyOAJPZRYTQVCUSS-YWNPBTLJSA-N
MW447.51 g/mol
LogP3.59
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430865) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430865
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1(C)OC(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc21
InChIInChI=1S/C26H26FN3O3/c1-26(2)21-8-6-14(11-20(21)25(32)33-26)15-3-4-16(22(27)12-15)9-19(13-28)30-24(31)23-17-5-7-18(10-17)29-23/h3-4,6,8,11-12,17-19,23,29H,5,7,9-10H2,1-2H3,(H,30,31)/t17-,18+,19-,23-/m0/s1
InChIKeyOAJPZRYTQVCUSS-YWNPBTLJSA-N
XLogP3.59
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-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

N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
N-[(1S)-1-cyano-2-[2-fluoro-4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276419
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430788
N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140669615
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinylphenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430661
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430644
N-[1-cyano-2-[2-fluoro-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123792789
N-[1-cyano-2-[2-fluoro-4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123643797
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-6-oxo-3-pyridinyl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430321

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430865) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1(C)OC(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc21.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is OAJPZRYTQVCUSS-YWNPBTLJSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-26(2)21-8-6-14(11-20(21)25(32)33-26)15-3-4-16(22(27)12-15)9-19(13-28)30-24(31)23-17-5-7-18(10-17)29-23/h3-4,6,8,11-12,17-19,23,29H,5,7,9-10H2,1-2H3,(H,30,31)/t17-,18+,19-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1-dimethyl-3-oxo-2-benzofuran-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).