2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

C21H21FN2O2 — CID 134474664

IUPAC2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(NCc1ccccc1F)C1c2ccccc2CC(=O)N1CC1CC1
InChIInChI=1S/C21H21FN2O2/c22-18-8-4-2-6-16(18)12-23-21(26)20-17-7-3-1-5-15(17)11-19(25)24(20)13-14-9-10-14/h1-8,14,20H,9-13H2,(H,23,26)
InChIKeyNZYITNACBRISGU-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.98
Rot. Bonds5

About 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 134474664) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID134474664
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESO=C(NCc1ccccc1F)C1c2ccccc2CC(=O)N1CC1CC1
InChIInChI=1S/C21H21FN2O2/c22-18-8-4-2-6-16(18)12-23-21(26)20-17-7-3-1-5-15(17)11-19(25)24(20)13-14-9-10-14/h1-8,14,20H,9-13H2,(H,23,26)
InChIKeyNZYITNACBRISGU-UHFFFAOYSA-N
XLogP2.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-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 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 134474664) is 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is O=C(NCc1ccccc1F)C1c2ccccc2CC(=O)N1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is NZYITNACBRISGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-18-8-4-2-6-16(18)12-23-21(26)20-17-7-3-1-5-15(17)11-19(25)24(20)13-14-9-10-14/h1-8,14,20H,9-13H2,(H,23,26).
What are the key properties of 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 134474664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).