7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C26H22N2O2 — CID 71203069

IUPAC7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccc4ccccc4n2)CCO3)cc1
InChIInChI=1S/C26H22N2O2/c1-18-6-8-19(9-7-18)21-11-13-25-23(16-21)26(29)28(14-15-30-25)17-22-12-10-20-4-2-3-5-24(20)27-22/h2-13,16H,14-15,17H2,1H3
InChIKeyJFOLKYOZGLWQDX-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.25
Rot. Bonds3

About 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71203069) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71203069
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccc4ccccc4n2)CCO3)cc1
InChIInChI=1S/C26H22N2O2/c1-18-6-8-19(9-7-18)21-11-13-25-23(16-21)26(29)28(14-15-30-25)17-22-12-10-20-4-2-3-5-24(20)27-22/h2-13,16H,14-15,17H2,1H3
InChIKeyJFOLKYOZGLWQDX-UHFFFAOYSA-N
XLogP5.25
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Ethoxyphenyl)-4-[(4-methylpiperazin-1-yl)carbonyl]quinoline
CID 1540951
Ethyl 4-{[2-(4-ethoxyphenyl)quinolin-4-yl]carbonyl}piperazine-1-carboxylate
CID 3237815
(2-Morpholin-4-yl-2-oxoethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2358377
N-[(4-ethoxyphenyl)methyl]-N-methylquinoline-2-carboxamide
CID 2530477
N-(2-methoxybenzyl)-2-methylquinoline-4-carboxamide
CID 2713353
[2-(4-Ethoxyphenyl)quinolin-4-yl](pyrrolidin-1-yl)methanone
CID 757764
2-(2,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 1220321
Azepan-1-yl(2-(4-methoxyphenyl)-6-methylquinolin-4-yl)methanone
CID 1855682
N-[2-(2,6-dimethylphenoxy)ethyl]-2-quinolinecarboxamide
CID 2174479
N-[2-(2-methylphenoxy)ethyl]-2-quinolinecarboxamide
CID 2295236
4-((E)-2-{[2'',4''-Dimethyl-3''-(2-methyl-quinolin-8-yloxymethyl)-biphenyl-2-ylmethyl]-carbamoyl}-vinyl)-N-methyl-benzamide
CID 9894265
5-[2-[4-[[3-(Furan-3-yl)phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
CID 10127149

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71203069) is 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccc4ccccc4n2)CCO3)cc1.
What is the InChIKey of 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is JFOLKYOZGLWQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-18-6-8-19(9-7-18)21-11-13-25-23(16-21)26(29)28(14-15-30-25)17-22-12-10-20-4-2-3-5-24(20)27-22/h2-13,16H,14-15,17H2,1H3.
What are the key properties of 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 394.47 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71203069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).