N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide

C22H24N4O2 — CID 121339166

IUPACN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide
SMILESCc1cc2ccccc2c(C(C)(C)NC(=O)c2cncc3c2OCCNC3)n1
InChIInChI=1S/C22H24N4O2/c1-14-10-15-6-4-5-7-17(15)20(25-14)22(2,3)26-21(27)18-13-24-12-16-11-23-8-9-28-19(16)18/h4-7,10,12-13,23H,8-9,11H2,1-3H3,(H,26,27)
InChIKeyOAAQBXGOVPCESD-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.09
Rot. Bonds3

About N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide

N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide (PubChem CID 121339166) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide
PubChem CID121339166
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC NameN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide
SMILESCc1cc2ccccc2c(C(C)(C)NC(=O)c2cncc3c2OCCNC3)n1
InChIInChI=1S/C22H24N4O2/c1-14-10-15-6-4-5-7-17(15)20(25-14)22(2,3)26-21(27)18-13-24-12-16-11-23-8-9-28-19(16)18/h4-7,10,12-13,23H,8-9,11H2,1-3H3,(H,26,27)
InChIKeyOAAQBXGOVPCESD-UHFFFAOYSA-N
XLogP3.09
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide?
The IUPAC name of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide (CID 121339166) is N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide?
The canonical SMILES for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide is Cc1cc2ccccc2c(C(C)(C)NC(=O)c2cncc3c2OCCNC3)n1.
What is the InChIKey of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide?
The InChIKey is OAAQBXGOVPCESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-14-10-15-6-4-5-7-17(15)20(25-14)22(2,3)26-21(27)18-13-24-12-16-11-23-8-9-28-19(16)18/h4-7,10,12-13,23H,8-9,11H2,1-3H3,(H,26,27).
What are the key properties of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide?
N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[3,4-f][1,4]oxazepine-9-carboxamide is sourced from PubChem (CID 121339166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).