N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C27H30N2O5 — CID 50837948

IUPACN-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc(NC(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)c(OC)c1
InChIInChI=1S/C27H30N2O5/c1-19-4-6-20(7-5-19)17-33-18-21-8-11-25-22(14-21)16-29(12-13-34-25)27(30)28-24-10-9-23(31-2)15-26(24)32-3/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,28,30)
InChIKeyISMWLGVWFQEYOU-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.16
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 50837948) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID50837948
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC NameN-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccc(NC(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)c(OC)c1
InChIInChI=1S/C27H30N2O5/c1-19-4-6-20(7-5-19)17-33-18-21-8-11-25-22(14-21)16-29(12-13-34-25)27(30)28-24-10-9-23(31-2)15-26(24)32-3/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,28,30)
InChIKeyISMWLGVWFQEYOU-UHFFFAOYSA-N
XLogP5.16
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-chlorophenyl)methoxymethyl]-N-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837945
7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837765
7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46394375
ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate
CID 50837926
N-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837601
N-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837858
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate
CID 144692531
N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837923
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 113114031
7-[[acetyl(methyl)amino]methyl]-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 90383615

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 50837948) is N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1ccc(NC(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is ISMWLGVWFQEYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-19-4-6-20(7-5-19)17-33-18-21-8-11-25-22(14-21)16-29(12-13-34-25)27(30)28-24-10-9-23(31-2)15-26(24)32-3/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,28,30).
What are the key properties of N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 50837948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).