7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C18H21NO — CID 20706253

IUPAC7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc2c(c1)CN(CCc1ccccc1)CCO2
InChIInChI=1S/C18H21NO/c1-15-7-8-18-17(13-15)14-19(11-12-20-18)10-9-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyVADZZYAYTWDTEO-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.43
Rot. Bonds3

About 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 20706253) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID20706253
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc2c(c1)CN(CCc1ccccc1)CCO2
InChIInChI=1S/C18H21NO/c1-15-7-8-18-17(13-15)14-19(11-12-20-18)10-9-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyVADZZYAYTWDTEO-UHFFFAOYSA-N
XLogP3.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]benzoic acid
CID 122034197
1-[[4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-3-carboxamide
CID 45166002
(4-propyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanamine
CID 121199772
2-methyl-N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]propanamide
CID 50832869
4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 30726164
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
methane;4-(2-phenylethyl)morpholine
CID 143698819
4-benzyl-7-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 25123076
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005
7-chloro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 171386237
N-(4-methylphenyl)-N-[[4-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]acetamide
CID 50832826
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 20706253) is 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccc2c(c1)CN(CCc1ccccc1)CCO2.
What is the InChIKey of 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VADZZYAYTWDTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c1-15-7-8-18-17(13-15)14-19(11-12-20-18)10-9-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 267.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 20706253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).