7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C28H31N3O4 — CID 26331971

IUPAC7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(Cc1cccn1C)C2
InChIInChI=1S/C28H31N3O4/c1-18-13-22(29-27-24(33-4)9-8-23(32-3)26(18)27)19-14-20-16-31(17-21-7-6-10-30(21)2)11-12-35-28(20)25(15-19)34-5/h6-10,13-15H,11-12,16-17H2,1-5H3
InChIKeyHOLZHNMOHDZKTB-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.97
Rot. Bonds6

About 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26331971) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26331971
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(Cc1cccn1C)C2
InChIInChI=1S/C28H31N3O4/c1-18-13-22(29-27-24(33-4)9-8-23(32-3)26(18)27)19-14-20-16-31(17-21-7-6-10-30(21)2)11-12-35-28(20)25(15-19)34-5/h6-10,13-15H,11-12,16-17H2,1-5H3
InChIKeyHOLZHNMOHDZKTB-UHFFFAOYSA-N
XLogP4.97
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56715015
1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 42357935
(3S)-3-[2-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 98249210
2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
CID 56710503
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 42171155
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42189525
9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26322464
9-methoxy-4-[(1-methylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56745175
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
1-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 42376220
4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755

Frequently Asked Questions

What is the IUPAC name of 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 26331971) is 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cc(C)c3c(OC)ccc(OC)c3n2)cc2c1OCCN(Cc1cccn1C)C2.
What is the InChIKey of 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is HOLZHNMOHDZKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-18-13-22(29-27-24(33-4)9-8-23(32-3)26(18)27)19-14-20-16-31(17-21-7-6-10-30(21)2)11-12-35-28(20)25(15-19)34-5/h6-10,13-15H,11-12,16-17H2,1-5H3.
What are the key properties of 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 473.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26331971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).