(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H22N4O3 — CID 89471925

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H22N4O3/c24-12-18(26-22(28)21-16-5-7-17(10-16)25-21)9-13-1-3-14(4-2-13)15-6-8-20-19(11-15)27-23(29)30-20/h1-4,6,8,11,16-18,21,25H,5,7,9-10H2,(H,26,28)(H,27,29)/t16-,17+,18-,21-/m0/s1
InChIKeyNTDXMCJOVOLQHV-NYUBLWNDSA-N
MW402.45 g/mol
LogP2.48
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471925) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471925
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H22N4O3/c24-12-18(26-22(28)21-16-5-7-17(10-16)25-21)9-13-1-3-14(4-2-13)15-6-8-20-19(11-15)27-23(29)30-20/h1-4,6,8,11,16-18,21,25H,5,7,9-10H2,(H,26,28)(H,27,29)/t16-,17+,18-,21-/m0/s1
InChIKeyNTDXMCJOVOLQHV-NYUBLWNDSA-N
XLogP2.48
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471925) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(-c2ccc3oc(=O)[nH]c3c2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is NTDXMCJOVOLQHV-NYUBLWNDSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-12-18(26-22(28)21-16-5-7-17(10-16)25-21)9-13-1-3-14(4-2-13)15-6-8-20-19(11-15)27-23(29)30-20/h1-4,6,8,11,16-18,21,25H,5,7,9-10H2,(H,26,28)(H,27,29)/t16-,17+,18-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 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-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).