5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one

C25H20Cl3FN4O2 — CID 10280196

IUPAC5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one
SMILESO=C(c1cc(-c2ccc(F)cc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2)N1CCNCC1
InChIInChI=1S/C25H20Cl3FN4O2/c26-19-2-1-3-20(27)23(19)33-22-11-14(24(34)32-8-6-30-7-9-32)10-17(18(22)13-31-25(33)35)16-5-4-15(29)12-21(16)28/h1-5,10-12,30H,6-9,13H2,(H,31,35)
InChIKeyYUFBQMLHYDMCTI-UHFFFAOYSA-N
MW533.82 g/mol
LogP5.86
Rot. Bonds3

About 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one

5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one (PubChem CID 10280196) has the molecular formula C25H20Cl3FN4O2 and a molecular weight of 533.82 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one
PubChem CID10280196
Molecular FormulaC25H20Cl3FN4O2
Molecular Weight533.82 g/mol
Exact Mass532.06
IUPAC Name5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one
SMILESO=C(c1cc(-c2ccc(F)cc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2)N1CCNCC1
InChIInChI=1S/C25H20Cl3FN4O2/c26-19-2-1-3-20(27)23(19)33-22-11-14(24(34)32-8-6-30-7-9-32)10-17(18(22)13-31-25(33)35)16-5-4-15(29)12-21(16)28/h1-5,10-12,30H,6-9,13H2,(H,31,35)
InChIKeyYUFBQMLHYDMCTI-UHFFFAOYSA-N
XLogP5.86
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.82
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One
CID 447725
1-(2,6-Dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinazolin-2-one
CID 23532567
5-(2-Chloro-4-Fluorophenyl)-1-(2,6-Dichlorophenyl)-7-[1-(1-Methylethyl)piperidin-4-Yl]-3,4-Dihydroquinazolin-2(1h)-One
CID 23532664
1-(2,6-Dichlorophenyl)-5-(2,4-difluorophenyl)-7-[1-(propan-2-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 23647628
7-(1-tert-butylpiperidin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2(1H)-one
CID 9829283
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-yl)-3,4-dihydroquinazolin-2(1H)-one
CID 22648022
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-ethylpiperidin-4-yl)-3,4-dihydroquinazolin-2(1H)-one
CID 23532663
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinazolin-2(1H)-one
CID 23532666
5-(2-chloro-4-fluorophenyl)-7-(1-(cyclopropylmethyl)piperidin-4-yl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2(1H)-one
CID 23532702
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-yl)-3,4-dihydroquinazolin-2(1H)-one
CID 23532793
5-(2-Chloro-4-fluoro-phenyl)-7-[1-(1-cyclopropyl-ethyl)-piperidin-4-yl]-1-(2,6-dichloro-phenyl)-3,4-dihydro-1H-quinazolin-2-one
CID 44327214
5-(2-chloro-4-fluorophenyl)-7-(1-(cyclobutylmethyl)piperidin-4-yl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2(1H)-one
CID 44327250

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one (CID 10280196) is 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one is O=C(c1cc(-c2ccc(F)cc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2)N1CCNCC1.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is YUFBQMLHYDMCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3FN4O2/c26-19-2-1-3-20(27)23(19)33-22-11-14(24(34)32-8-6-30-7-9-32)10-17(18(22)13-31-25(33)35)16-5-4-15(29)12-21(16)28/h1-5,10-12,30H,6-9,13H2,(H,31,35).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one?
5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 533.82 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 10280196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).