7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine

C23H29NO4 — CID 42417638

IUPAC7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(-c2cc3c(c(OC)c2)OCCN(CC=C(C)C)C3)cc1OC
InChIInChI=1S/C23H29NO4/c1-16(2)8-9-24-10-11-28-23-19(15-24)12-18(14-22(23)27-5)17-6-7-20(25-3)21(13-17)26-4/h6-8,12-14H,9-11,15H2,1-5H3
InChIKeyQZAQKXXKHNKPIO-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.54
Rot. Bonds6

About 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine

7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42417638) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42417638
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(-c2cc3c(c(OC)c2)OCCN(CC=C(C)C)C3)cc1OC
InChIInChI=1S/C23H29NO4/c1-16(2)8-9-24-10-11-28-23-19(15-24)12-18(14-22(23)27-5)17-6-7-20(25-3)21(13-17)26-4/h6-8,12-14H,9-11,15H2,1-5H3
InChIKeyQZAQKXXKHNKPIO-UHFFFAOYSA-N
XLogP4.54
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
4-[3-(furan-2-yl)prop-2-enyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 74806398
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
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
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26322464
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-2-ol
CID 56709027
methyl 4-[[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 42472518
7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42501265

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 42417638) is 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(-c2cc3c(c(OC)c2)OCCN(CC=C(C)C)C3)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is QZAQKXXKHNKPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-16(2)8-9-24-10-11-28-23-19(15-24)12-18(14-22(23)27-5)17-6-7-20(25-3)21(13-17)26-4/h6-8,12-14H,9-11,15H2,1-5H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 383.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-methylbut-2-enyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42417638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).