10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

C20H16ClN3O — CID 139493505

IUPAC10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCn1cc2c(cc1=O)CN=C(c1ccc(Cl)cc1)c1ccc(N)cc1-2
InChIInChI=1S/C20H16ClN3O/c1-24-11-18-13(8-19(24)25)10-23-20(12-2-4-14(21)5-3-12)16-7-6-15(22)9-17(16)18/h2-9,11H,10,22H2,1H3
InChIKeyWIHMJPJUPWPFIR-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.64
Rot. Bonds1

About 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 139493505) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID139493505
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCn1cc2c(cc1=O)CN=C(c1ccc(Cl)cc1)c1ccc(N)cc1-2
InChIInChI=1S/C20H16ClN3O/c1-24-11-18-13(8-19(24)25)10-23-20(12-2-4-14(21)5-3-12)16-7-6-15(22)9-17(16)18/h2-9,11H,10,22H2,1H3
InChIKeyWIHMJPJUPWPFIR-UHFFFAOYSA-N
XLogP3.64
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 139493505) is 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is Cn1cc2c(cc1=O)CN=C(c1ccc(Cl)cc1)c1ccc(N)cc1-2.
What is the InChIKey of 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is WIHMJPJUPWPFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-24-11-18-13(8-19(24)25)10-23-20(12-2-4-14(21)5-3-12)16-7-6-15(22)9-17(16)18/h2-9,11H,10,22H2,1H3.
What are the key properties of 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 349.82 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-7-(4-chlorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 139493505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).