2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide

C21H23FN2O2 — CID 91908934

IUPAC2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
SMILESO=C1CCCCC(Cc2ccccc2)(C(=O)NCc2cccc(F)c2)N1
InChIInChI=1S/C21H23FN2O2/c22-18-10-6-9-17(13-18)15-23-20(26)21(12-5-4-11-19(25)24-21)14-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,23,26)(H,24,25)
InChIKeyDIIMLPACPHGKKR-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.11
Rot. Bonds5

About 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide

2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide (PubChem CID 91908934) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
PubChem CID91908934
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
SMILESO=C1CCCCC(Cc2ccccc2)(C(=O)NCc2cccc(F)c2)N1
InChIInChI=1S/C21H23FN2O2/c22-18-10-6-9-17(13-18)15-23-20(26)21(12-5-4-11-19(25)24-21)14-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,23,26)(H,24,25)
InChIKeyDIIMLPACPHGKKR-UHFFFAOYSA-N
XLogP3.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The IUPAC name of 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide (CID 91908934) is 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide is O=C1CCCCC(Cc2ccccc2)(C(=O)NCc2cccc(F)c2)N1.
What is the InChIKey of 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The InChIKey is DIIMLPACPHGKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-18-10-6-9-17(13-18)15-23-20(26)21(12-5-4-11-19(25)24-21)14-16-7-2-1-3-8-16/h1-3,6-10,13H,4-5,11-12,14-15H2,(H,23,26)(H,24,25).
What are the key properties of 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 91908934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).