9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one

C18H11ClFN3O — CID 13225514

IUPAC9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one
SMILESO=c1ncc2c([nH]1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C18H11ClFN3O/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)21-8-10-9-22-18(24)23-16(10)12/h1-7,9H,8H2,(H,22,23,24)
InChIKeyCNKQLMWVYUANEB-UHFFFAOYSA-N
MW339.76 g/mol
LogP3.58
Rot. Bonds1

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

9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one (PubChem CID 13225514) has the molecular formula C18H11ClFN3O and a molecular weight of 339.76 g/mol. Its IUPAC name is 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one.

Molecular Properties

Compound Name9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one
PubChem CID13225514
Molecular FormulaC18H11ClFN3O
Molecular Weight339.76 g/mol
Exact Mass339.06
IUPAC Name9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one
SMILESO=c1ncc2c([nH]1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C18H11ClFN3O/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)21-8-10-9-22-18(24)23-16(10)12/h1-7,9H,8H2,(H,22,23,24)
InChIKeyCNKQLMWVYUANEB-UHFFFAOYSA-N
XLogP3.58
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepine-2-thiol
CID 13225507
9-Chloro-7-(2fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepine-2-thiol-6-oxide
CID 13225508
2-Oxo-4,6-di(4-chlorophenyl)-1,2-dihydropyrimidine
CID 628892
2-Oxo-4-phenyl-6-(4-chlorophenyl)-1,2-dihydropyrimidine
CID 624641
4-(5-chloro-2-fluorophenyl)-6,7,8-trimethyl-3H-quinazolin-2-one
CID 118579668
7-(2-Fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one
CID 153883121
(2Z)-6-[2-(3-chloro-2,4-difluorophenyl)-3-iodophenyl]-2-prop-2-enylidene-1H-pyrimidine
CID 167216855
1-[1-(6-Chloro-3-ethyl-2-methylphenyl)ethenyl]-3-[1-[4-(trifluoromethyl)phenyl]ethylidene]urea
CID 173794639
6-(4-chlorophenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106513827
6-(3-chlorophenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106515590
6-(4-chloro-2-fluorophenyl)-5-fluoro-1H-pyrimidin-2-one
CID 106519983
6-(4-chloro-2-fluorophenyl)-5-methyl-1H-pyrimidin-2-one
CID 106520012

Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one?
The IUPAC name of 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one (CID 13225514) is 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one.
What is the SMILES notation for 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one?
The canonical SMILES for 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one is O=c1ncc2c([nH]1)-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one?
The InChIKey is CNKQLMWVYUANEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O/c19-11-5-6-12-14(7-11)17(13-3-1-2-4-15(13)20)21-8-10-9-22-18(24)23-16(10)12/h1-7,9H,8H2,(H,22,23,24).
What are the key properties of 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one?
9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one has a molecular weight of 339.76 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-(2-fluorophenyl)-1,5-dihydropyrimido[5,4-d][2]benzazepin-2-one is sourced from PubChem (CID 13225514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).