9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one

C18H12ClN3O — CID 135759062

IUPAC9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one
SMILESO=c1[nH]cnc2c1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H12ClN3O/c19-12-6-7-13-14(8-12)17(11-4-2-1-3-5-11)20-9-15-16(13)18(23)22-10-21-15/h1-8,10H,9H2,(H,21,22,23)
InChIKeyZGLFBEBQOVJKNM-UHFFFAOYSA-N
MW321.77 g/mol
LogP3.44
Rot. Bonds1

About 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one

9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one (PubChem CID 135759062) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one.

Molecular Properties

Compound Name9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one
PubChem CID135759062
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one
SMILESO=c1[nH]cnc2c1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H12ClN3O/c19-12-6-7-13-14(8-12)17(11-4-2-1-3-5-11)20-9-15-16(13)18(23)22-10-21-15/h1-8,10H,9H2,(H,21,22,23)
InChIKeyZGLFBEBQOVJKNM-UHFFFAOYSA-N
XLogP3.44
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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7,9-dichloro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 24788421
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
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CID 623112
7-chloro-5-phenyl-1-piperidin-4-yl-3H-1,4-benzodiazepin-2-one;hydrate;hydrobromide
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1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
5-(4-chlorophenyl)-6-phenyl-3H-furo[2,3-d]pyrimidin-4-one
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7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241
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2-(8-chloro-6-phenyl-4H-pyrazolo[5,4-d][2]benzazepin-3-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one?
The IUPAC name of 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one (CID 135759062) is 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one.
What is the SMILES notation for 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one?
The canonical SMILES for 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one is O=c1[nH]cnc2c1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one?
The InChIKey is ZGLFBEBQOVJKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c19-12-6-7-13-14(8-12)17(11-4-2-1-3-5-11)20-9-15-16(13)18(23)22-10-21-15/h1-8,10H,9H2,(H,21,22,23).
What are the key properties of 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one?
9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one has a molecular weight of 321.77 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-phenyl-2,5-dihydropyrimido[4,5-d][2]benzazepin-1-one is sourced from PubChem (CID 135759062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).