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

C27H31NO4 — CID 26275634

IUPAC7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cc(C)ccc1C)C2
InChIInChI=1S/C27H31NO4/c1-18-9-10-19(2)21(13-18)16-28-11-12-32-26-22(17-28)14-20(15-25(26)30-4)23-7-6-8-24(29-3)27(23)31-5/h6-10,13-15H,11-12,16-17H2,1-5H3
InChIKeyVHJAWCULAKXSQY-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.39
Rot. Bonds6

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

7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 26275634) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID26275634
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cc(C)ccc1C)C2
InChIInChI=1S/C27H31NO4/c1-18-9-10-19(2)21(13-18)16-28-11-12-32-26-22(17-28)14-20(15-25(26)30-4)23-7-6-8-24(29-3)27(23)31-5/h6-10,13-15H,11-12,16-17H2,1-5H3
InChIKeyVHJAWCULAKXSQY-UHFFFAOYSA-N
XLogP5.39
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
7-(2,3-dimethoxyphenyl)-4-[1-(2-fluorophenyl)propan-2-yl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 45243378
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
4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42472202
9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26322464
4-(furan-3-ylmethyl)-9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26359755
9-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42189525
4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436717
7-(1-benzothiophen-3-yl)-4-[(3-chlorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180260

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine (CID 26275634) is 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cccc(OC)c2OC)cc2c1OCCN(Cc1cc(C)ccc1C)C2.
What is the InChIKey of 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VHJAWCULAKXSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-18-9-10-19(2)21(13-18)16-28-11-12-32-26-22(17-28)14-20(15-25(26)30-4)23-7-6-8-24(29-3)27(23)31-5/h6-10,13-15H,11-12,16-17H2,1-5H3.
What are the key properties of 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine?
7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 433.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxyphenyl)-4-[(2,5-dimethylphenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 26275634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).