cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H26N2O4 — CID 42171155

IUPACcyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)C1CC1)C2
InChIInChI=1S/C25H26N2O4/c1-15-11-20(26-23-19(15)5-4-6-21(23)29-2)17-12-18-14-27(25(28)16-7-8-16)9-10-31-24(18)22(13-17)30-3/h4-6,11-13,16H,7-10,14H2,1-3H3
InChIKeyMSEVEAMEBSHIPC-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.36
Rot. Bonds4

About cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 42171155) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID42171155
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namecyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)C1CC1)C2
InChIInChI=1S/C25H26N2O4/c1-15-11-20(26-23-19(15)5-4-6-21(23)29-2)17-12-18-14-27(25(28)16-7-8-16)9-10-31-24(18)22(13-17)30-3/h4-6,11-13,16H,7-10,14H2,1-3H3
InChIKeyMSEVEAMEBSHIPC-UHFFFAOYSA-N
XLogP4.36
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylacetamide
CID 56710503
cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 42441523
4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56715015
1-[3-[7-(6,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]imidazolidin-2-one
CID 45235874
(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
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
[(4S)-2,2-dimethyloxan-4-yl]-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26350411
[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(oxolan-2-yl)methanone
CID 45215357
[9-methoxy-7-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 42190619
4-[(2S)-1-[7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 42375940
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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 42171155) is cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(C(=O)C1CC1)C2.
What is the InChIKey of cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is MSEVEAMEBSHIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15-11-20(26-23-19(15)5-4-6-21(23)29-2)17-12-18-14-27(25(28)16-7-8-16)9-10-31-24(18)22(13-17)30-3/h4-6,11-13,16H,7-10,14H2,1-3H3.
What are the key properties of cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 418.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 42171155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).