5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine

C26H25BrClNO — CID 122529894

IUPAC5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)C(c1ccc(Br)cc1)CN(C/C=C/c1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H25BrClNO/c1-30-24-13-8-21-14-16-29(15-2-3-19-4-11-23(28)12-5-19)18-26(25(21)17-24)20-6-9-22(27)10-7-20/h2-13,17,26H,14-16,18H2,1H3/b3-2+
InChIKeyYXTQGICEOIVIIA-NSCUHMNNSA-N
MW482.85 g/mol
LogP6.81
Rot. Bonds5

About 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine

5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 122529894) has the molecular formula C26H25BrClNO and a molecular weight of 482.85 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID122529894
Molecular FormulaC26H25BrClNO
Molecular Weight482.85 g/mol
Exact Mass481.08
IUPAC Name5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)C(c1ccc(Br)cc1)CN(C/C=C/c1ccc(Cl)cc1)CC2
InChIInChI=1S/C26H25BrClNO/c1-30-24-13-8-21-14-16-29(15-2-3-19-4-11-23(28)12-5-19)18-26(25(21)17-24)20-6-9-22(27)10-7-20/h2-13,17,26H,14-16,18H2,1H3/b3-2+
InChIKeyYXTQGICEOIVIIA-NSCUHMNNSA-N
XLogP6.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.85
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 122529894) is 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)C(c1ccc(Br)cc1)CN(C/C=C/c1ccc(Cl)cc1)CC2.
What is the InChIKey of 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is YXTQGICEOIVIIA-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H25BrClNO/c1-30-24-13-8-21-14-16-29(15-2-3-19-4-11-23(28)12-5-19)18-26(25(21)17-24)20-6-9-22(27)10-7-20/h2-13,17,26H,14-16,18H2,1H3/b3-2+.
What are the key properties of 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine?
5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 482.85 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-[(E)-3-(4-chlorophenyl)prop-2-enyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 122529894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).