(1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide

C22H24N2O2 — CID 97449031

IUPAC(1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide
SMILESCC(=O)N1CC[C@]2(C(=O)Nc3ccc(Cc4ccccc4)cc3)C[C@@H]2C1
InChIInChI=1S/C22H24N2O2/c1-16(25)24-12-11-22(14-19(22)15-24)21(26)23-20-9-7-18(8-10-20)13-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,23,26)/t19-,22+/m1/s1
InChIKeyPGGBRTPQUUBYKE-KNQAVFIVSA-N
MW348.45 g/mol
LogP3.47
Rot. Bonds4

About (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide

(1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide (PubChem CID 97449031) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide
PubChem CID97449031
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide
SMILESCC(=O)N1CC[C@]2(C(=O)Nc3ccc(Cc4ccccc4)cc3)C[C@@H]2C1
InChIInChI=1S/C22H24N2O2/c1-16(25)24-12-11-22(14-19(22)15-24)21(26)23-20-9-7-18(8-10-20)13-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,23,26)/t19-,22+/m1/s1
InChIKeyPGGBRTPQUUBYKE-KNQAVFIVSA-N
XLogP3.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-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

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide?
The IUPAC name of (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide (CID 97449031) is (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide.
What is the SMILES notation for (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide?
The canonical SMILES for (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide is CC(=O)N1CC[C@]2(C(=O)Nc3ccc(Cc4ccccc4)cc3)C[C@@H]2C1.
What is the InChIKey of (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide?
The InChIKey is PGGBRTPQUUBYKE-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16(25)24-12-11-22(14-19(22)15-24)21(26)23-20-9-7-18(8-10-20)13-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,23,26)/t19-,22+/m1/s1.
What are the key properties of (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide?
(1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide has a molecular weight of 348.45 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-acetyl-N-(4-benzylphenyl)-3-azabicyclo[4.1.0]heptane-6-carboxamide is sourced from PubChem (CID 97449031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).