9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one

C18H13Cl2N3O — CID 139226339

IUPAC9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCNc1cc(Cl)ccc1-2
InChIInChI=1S/C18H13Cl2N3O/c19-11-3-1-10(2-4-11)17-22-16-13-6-5-12(20)9-15(13)21-8-7-14(16)18(24)23-17/h1-6,9,21H,7-8H2,(H,22,23,24)
InChIKeyMNVPIZRQXIFGMY-UHFFFAOYSA-N
MW358.23 g/mol
LogP4.38
Rot. Bonds1

About 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one

9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one (PubChem CID 139226339) has the molecular formula C18H13Cl2N3O and a molecular weight of 358.23 g/mol. Its IUPAC name is 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one.

Molecular Properties

Compound Name9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one
PubChem CID139226339
Molecular FormulaC18H13Cl2N3O
Molecular Weight358.23 g/mol
Exact Mass357.04
IUPAC Name9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCNc1cc(Cl)ccc1-2
InChIInChI=1S/C18H13Cl2N3O/c19-11-3-1-10(2-4-11)17-22-16-13-6-5-12(20)9-15(13)21-8-7-14(16)18(24)23-17/h1-6,9,21H,7-8H2,(H,22,23,24)
InChIKeyMNVPIZRQXIFGMY-UHFFFAOYSA-N
XLogP4.38
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one?
The IUPAC name of 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one (CID 139226339) is 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one.
What is the SMILES notation for 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one?
The canonical SMILES for 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one is O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1CCNc1cc(Cl)ccc1-2.
What is the InChIKey of 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one?
The InChIKey is MNVPIZRQXIFGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O/c19-11-3-1-10(2-4-11)17-22-16-13-6-5-12(20)9-15(13)21-8-7-14(16)18(24)23-17/h1-6,9,21H,7-8H2,(H,22,23,24).
What are the key properties of 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one?
9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one has a molecular weight of 358.23 g/mol, XLogP of 4.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(4-chlorophenyl)-3,5,6,7-tetrahydropyrimido[5,4-d][1]benzazepin-4-one is sourced from PubChem (CID 139226339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).