N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide

C19H25N3O2 — CID 121346646

IUPACN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide
SMILESCc1cc2ccccc2c(C(C)(C)NC(=O)C2CCNCCO2)n1
InChIInChI=1S/C19H25N3O2/c1-13-12-14-6-4-5-7-15(14)17(21-13)19(2,3)22-18(23)16-8-9-20-10-11-24-16/h4-7,12,16,20H,8-11H2,1-3H3,(H,22,23)
InChIKeyIJXBIAIDKXRJAA-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.27
Rot. Bonds3

About N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide

N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide (PubChem CID 121346646) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide
PubChem CID121346646
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide
SMILESCc1cc2ccccc2c(C(C)(C)NC(=O)C2CCNCCO2)n1
InChIInChI=1S/C19H25N3O2/c1-13-12-14-6-4-5-7-15(14)17(21-13)19(2,3)22-18(23)16-8-9-20-10-11-24-16/h4-7,12,16,20H,8-11H2,1-3H3,(H,22,23)
InChIKeyIJXBIAIDKXRJAA-UHFFFAOYSA-N
XLogP2.27
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide?
The IUPAC name of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide (CID 121346646) is N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide.
What is the SMILES notation for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide?
The canonical SMILES for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide is Cc1cc2ccccc2c(C(C)(C)NC(=O)C2CCNCCO2)n1.
What is the InChIKey of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide?
The InChIKey is IJXBIAIDKXRJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-12-14-6-4-5-7-15(14)17(21-13)19(2,3)22-18(23)16-8-9-20-10-11-24-16/h4-7,12,16,20H,8-11H2,1-3H3,(H,22,23).
What are the key properties of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide?
N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-1,4-oxazepane-7-carboxamide is sourced from PubChem (CID 121346646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).