7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one

C25H19Cl3FN3O2 — CID 58832857

IUPAC7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(-c2cccc(CN3CC[C@@H](O)C3)c2Cl)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H19Cl3FN3O2/c26-15-4-6-18-22(10-15)30-24(32(25(18)34)16-5-7-20(27)21(29)11-16)19-3-1-2-14(23(19)28)12-31-9-8-17(33)13-31/h1-7,10-11,17,33H,8-9,12-13H2/t17-/m1/s1
InChIKeyYJAZABBRBGBCHN-QGZVFWFLSA-N
MW518.80 g/mol
LogP5.72
Rot. Bonds4

About 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one

7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one (PubChem CID 58832857) has the molecular formula C25H19Cl3FN3O2 and a molecular weight of 518.80 g/mol. Its IUPAC name is 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one
PubChem CID58832857
Molecular FormulaC25H19Cl3FN3O2
Molecular Weight518.80 g/mol
Exact Mass517.05
IUPAC Name7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one
SMILESO=c1c2ccc(Cl)cc2nc(-c2cccc(CN3CC[C@@H](O)C3)c2Cl)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C25H19Cl3FN3O2/c26-15-4-6-18-22(10-15)30-24(32(25(18)34)16-5-7-20(27)21(29)11-16)19-3-1-2-14(23(19)28)12-31-9-8-17(33)13-31/h1-7,10-11,17,33H,8-9,12-13H2/t17-/m1/s1
InChIKeyYJAZABBRBGBCHN-QGZVFWFLSA-N
XLogP5.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one (CID 58832857) is 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one is O=c1c2ccc(Cl)cc2nc(-c2cccc(CN3CC[C@@H](O)C3)c2Cl)n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one?
The InChIKey is YJAZABBRBGBCHN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H19Cl3FN3O2/c26-15-4-6-18-22(10-15)30-24(32(25(18)34)16-5-7-20(27)21(29)11-16)19-3-1-2-14(23(19)28)12-31-9-8-17(33)13-31/h1-7,10-11,17,33H,8-9,12-13H2/t17-/m1/s1.
What are the key properties of 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one?
7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one has a molecular weight of 518.80 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(4-chloro-3-fluorophenyl)-2-[2-chloro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]quinazolin-4-one is sourced from PubChem (CID 58832857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).