N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide

C20H26N2O2 — CID 162176252

IUPACN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide
SMILESCc1cc2ccccc2c(C(C)(C)NC(=O)C2CCCCOC2)n1
InChIInChI=1S/C20H26N2O2/c1-14-12-15-8-4-5-10-17(15)18(21-14)20(2,3)22-19(23)16-9-6-7-11-24-13-16/h4-5,8,10,12,16H,6-7,9,11,13H2,1-3H3,(H,22,23)
InChIKeyXBFQIOIDPVLGTR-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.71
Rot. Bonds3

About N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide

N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide (PubChem CID 162176252) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide
PubChem CID162176252
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC NameN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide
SMILESCc1cc2ccccc2c(C(C)(C)NC(=O)C2CCCCOC2)n1
InChIInChI=1S/C20H26N2O2/c1-14-12-15-8-4-5-10-17(15)18(21-14)20(2,3)22-19(23)16-9-6-7-11-24-13-16/h4-5,8,10,12,16H,6-7,9,11,13H2,1-3H3,(H,22,23)
InChIKeyXBFQIOIDPVLGTR-UHFFFAOYSA-N
XLogP3.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide?
The IUPAC name of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide (CID 162176252) is N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide.
What is the SMILES notation for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide?
The canonical SMILES for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide is Cc1cc2ccccc2c(C(C)(C)NC(=O)C2CCCCOC2)n1.
What is the InChIKey of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide?
The InChIKey is XBFQIOIDPVLGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14-12-15-8-4-5-10-17(15)18(21-14)20(2,3)22-19(23)16-9-6-7-11-24-13-16/h4-5,8,10,12,16H,6-7,9,11,13H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide?
N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]oxepane-3-carboxamide is sourced from PubChem (CID 162176252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).