N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

C23H30N2O4 — CID 91904548

IUPACN-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)c1c(OCC(C)C)cc(=O)n2c1CCCCC2
InChIInChI=1S/C23H30N2O4/c1-16(2)15-29-20-13-21(26)25-12-8-4-5-10-18(25)22(20)23(27)24-14-17-9-6-7-11-19(17)28-3/h6-7,9,11,13,16H,4-5,8,10,12,14-15H2,1-3H3,(H,24,27)
InChIKeyGNIHBPCZAGNPHE-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.55
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide

N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (PubChem CID 91904548) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
PubChem CID91904548
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
SMILESCOc1ccccc1CNC(=O)c1c(OCC(C)C)cc(=O)n2c1CCCCC2
InChIInChI=1S/C23H30N2O4/c1-16(2)15-29-20-13-21(26)25-12-8-4-5-10-18(25)22(20)23(27)24-14-17-9-6-7-11-19(17)28-3/h6-7,9,11,13,16H,4-5,8,10,12,14-15H2,1-3H3,(H,24,27)
InChIKeyGNIHBPCZAGNPHE-UHFFFAOYSA-N
XLogP3.55
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide (CID 91904548) is N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is COc1ccccc1CNC(=O)c1c(OCC(C)C)cc(=O)n2c1CCCCC2.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
The InChIKey is GNIHBPCZAGNPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16(2)15-29-20-13-21(26)25-12-8-4-5-10-18(25)22(20)23(27)24-14-17-9-6-7-11-19(17)28-3/h6-7,9,11,13,16H,4-5,8,10,12,14-15H2,1-3H3,(H,24,27).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide?
N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide has a molecular weight of 398.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(2-methylpropoxy)-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide is sourced from PubChem (CID 91904548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).