7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C26H29NO4 — CID 42365521

IUPAC7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1ccc(C)cc1)C2
InChIInChI=1S/C26H29NO4/c1-18-8-10-19(11-9-18)16-27-12-13-31-26-21(17-27)14-20(15-24(26)30-4)25-22(28-2)6-5-7-23(25)29-3/h5-11,14-15H,12-13,16-17H2,1-4H3
InChIKeyDJYITECBOQNGLW-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.08
Rot. Bonds6

About 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42365521) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42365521
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1ccc(C)cc1)C2
InChIInChI=1S/C26H29NO4/c1-18-8-10-19(11-9-18)16-27-12-13-31-26-21(17-27)14-20(15-24(26)30-4)25-22(28-2)6-5-7-23(25)29-3/h5-11,14-15H,12-13,16-17H2,1-4H3
InChIKeyDJYITECBOQNGLW-UHFFFAOYSA-N
XLogP5.08
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26275634
7-(2,6-dimethoxyphenyl)-9-methoxy-4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42239412
9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26322464
7-(1-benzothiophen-3-yl)-4-[(3-chlorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180260
methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 42472518
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
4-methoxy-2-[[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26346334
9-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42365521) is 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1ccc(C)cc1)C2.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is DJYITECBOQNGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-18-8-10-19(11-9-18)16-27-12-13-31-26-21(17-27)14-20(15-24(26)30-4)25-22(28-2)6-5-7-23(25)29-3/h5-11,14-15H,12-13,16-17H2,1-4H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 419.52 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42365521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).