2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide

C25H18Cl2N2O2 — CID 67642743

IUPAC2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide
SMILESNC(=O)Cc1ccc(C(=O)C2=CC=CNc3ccccc32)c(-c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C25H18Cl2N2O2/c26-17-6-3-5-15(13-17)23-20(11-10-16(24(23)27)14-22(28)30)25(31)19-8-4-12-29-21-9-2-1-7-18(19)21/h1-13,29H,14H2,(H2,28,30)
InChIKeyMKVBVKCDVZIKBD-UHFFFAOYSA-N
MW449.34 g/mol
LogP5.89
Rot. Bonds5

About 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide

2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide (PubChem CID 67642743) has the molecular formula C25H18Cl2N2O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide
PubChem CID67642743
Molecular FormulaC25H18Cl2N2O2
Molecular Weight449.34 g/mol
Exact Mass448.07
IUPAC Name2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide
SMILESNC(=O)Cc1ccc(C(=O)C2=CC=CNc3ccccc32)c(-c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C25H18Cl2N2O2/c26-17-6-3-5-15(13-17)23-20(11-10-16(24(23)27)14-22(28)30)25(31)19-8-4-12-29-21-9-2-1-7-18(19)21/h1-13,29H,14H2,(H2,28,30)
InChIKeyMKVBVKCDVZIKBD-UHFFFAOYSA-N
XLogP5.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide?
The IUPAC name of 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide (CID 67642743) is 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide is NC(=O)Cc1ccc(C(=O)C2=CC=CNc3ccccc32)c(-c2cccc(Cl)c2)c1Cl.
What is the InChIKey of 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide?
The InChIKey is MKVBVKCDVZIKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O2/c26-17-6-3-5-15(13-17)23-20(11-10-16(24(23)27)14-22(28)30)25(31)19-8-4-12-29-21-9-2-1-7-18(19)21/h1-13,29H,14H2,(H2,28,30).
What are the key properties of 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide?
2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide has a molecular weight of 449.34 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-1-benzazepine-5-carbonyl)-2-chloro-3-(3-chlorophenyl)phenyl]acetamide is sourced from PubChem (CID 67642743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).