N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C23H25N3O2 — CID 121339604

IUPACN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cc2ccccc2c(C(C)(C)NC(=O)c2cccc3c2OCCNC3)n1
InChIInChI=1S/C23H25N3O2/c1-15-13-16-7-4-5-9-18(16)21(25-15)23(2,3)26-22(27)19-10-6-8-17-14-24-11-12-28-20(17)19/h4-10,13,24H,11-12,14H2,1-3H3,(H,26,27)
InChIKeyLPVLVSXVCYLMQR-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.69
Rot. Bonds3

About N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339604) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339604
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCc1cc2ccccc2c(C(C)(C)NC(=O)c2cccc3c2OCCNC3)n1
InChIInChI=1S/C23H25N3O2/c1-15-13-16-7-4-5-9-18(16)21(25-15)23(2,3)26-22(27)19-10-6-8-17-14-24-11-12-28-20(17)19/h4-10,13,24H,11-12,14H2,1-3H3,(H,26,27)
InChIKeyLPVLVSXVCYLMQR-UHFFFAOYSA-N
XLogP3.69
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.69
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]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339604) is N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is Cc1cc2ccccc2c(C(C)(C)NC(=O)c2cccc3c2OCCNC3)n1.
What is the InChIKey of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is LPVLVSXVCYLMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15-13-16-7-4-5-9-18(16)21(25-15)23(2,3)26-22(27)19-10-6-8-17-14-24-11-12-28-20(17)19/h4-10,13,24H,11-12,14H2,1-3H3,(H,26,27).
What are the key properties of N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(3-methylisoquinolin-1-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.69, 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]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).