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

C23H25NO2S — CID 26322464

IUPAC9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1sccc1C)C2
InChIInChI=1S/C23H25NO2S/c1-16-4-6-18(7-5-16)19-12-20-14-24(15-22-17(2)8-11-27-22)9-10-26-23(20)21(13-19)25-3/h4-8,11-13H,9-10,14-15H2,1-3H3
InChIKeyGNIMIYRWWGDVBF-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.44
Rot. Bonds4

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

9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26322464) has the molecular formula C23H25NO2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26322464
Molecular FormulaC23H25NO2S
Molecular Weight379.53 g/mol
Exact Mass379.16
IUPAC Name9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1sccc1C)C2
InChIInChI=1S/C23H25NO2S/c1-16-4-6-18(7-5-16)19-12-20-14-24(15-22-17(2)8-11-27-22)9-10-26-23(20)21(13-19)25-3/h4-8,11-13H,9-10,14-15H2,1-3H3
InChIKeyGNIMIYRWWGDVBF-UHFFFAOYSA-N
XLogP5.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)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-methoxy-2-[[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26346334
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26275634
9-methoxy-4-[(1-methylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56745175
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42417638
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26348892
1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-2-ol
CID 56709027
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 26322464) is 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1sccc1C)C2.
What is the InChIKey of 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is GNIMIYRWWGDVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2S/c1-16-4-6-18(7-5-16)19-12-20-14-24(15-22-17(2)8-11-27-22)9-10-26-23(20)21(13-19)25-3/h4-8,11-13H,9-10,14-15H2,1-3H3.
What are the key properties of 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 379.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26322464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).