(4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone

C27H21ClN2O — CID 10365062

IUPAC(4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone
SMILESNc1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C27H21ClN2O/c28-24-11-5-3-9-22(24)26-21-8-2-1-7-19(21)17-30(25-12-6-4-10-23(25)26)27(31)18-13-15-20(29)16-14-18/h1-16,26H,17,29H2
InChIKeyNAYFCWJJIIAOEG-UHFFFAOYSA-N
MW424.93 g/mol
LogP6.26
Rot. Bonds2

About (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone

(4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone (PubChem CID 10365062) has the molecular formula C27H21ClN2O and a molecular weight of 424.93 g/mol. Its IUPAC name is (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone
PubChem CID10365062
Molecular FormulaC27H21ClN2O
Molecular Weight424.93 g/mol
Exact Mass424.13
IUPAC Name(4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone
SMILESNc1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3Cl)c3ccccc32)cc1
InChIInChI=1S/C27H21ClN2O/c28-24-11-5-3-9-22(24)26-21-8-2-1-7-19(21)17-30(25-12-6-4-10-23(25)26)27(31)18-13-15-20(29)16-14-18/h1-16,26H,17,29H2
InChIKeyNAYFCWJJIIAOEG-UHFFFAOYSA-N
XLogP6.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone?
The IUPAC name of (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone (CID 10365062) is (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone is Nc1ccc(C(=O)N2Cc3ccccc3C(c3ccccc3Cl)c3ccccc32)cc1.
What is the InChIKey of (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone?
The InChIKey is NAYFCWJJIIAOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O/c28-24-11-5-3-9-22(24)26-21-8-2-1-7-19(21)17-30(25-12-6-4-10-23(25)26)27(31)18-13-15-20(29)16-14-18/h1-16,26H,17,29H2.
What are the key properties of (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone?
(4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone has a molecular weight of 424.93 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[11-(2-chlorophenyl)-6,11-dihydrobenzo[c][1]benzazepin-5-yl]methanone is sourced from PubChem (CID 10365062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).