3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one

C26H24ClFN4O — CID 10434512

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(CNc2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl
InChIInChI=1S/C26H24ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-11-10-19(28)15-21(23)26(32)33)16-29-20-7-5-6-18(14-20)17-31-12-3-4-13-31/h1-2,5-11,14-15,29H,3-4,12-13,16-17H2
InChIKeyADZWRNLELCYOIA-UHFFFAOYSA-N
MW462.96 g/mol
LogP5.39
Rot. Bonds6

About 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one

3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one (PubChem CID 10434512) has the molecular formula C26H24ClFN4O and a molecular weight of 462.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one
PubChem CID10434512
Molecular FormulaC26H24ClFN4O
Molecular Weight462.96 g/mol
Exact Mass462.16
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(CNc2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl
InChIInChI=1S/C26H24ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-11-10-19(28)15-21(23)26(32)33)16-29-20-7-5-6-18(14-20)17-31-12-3-4-13-31/h1-2,5-11,14-15,29H,3-4,12-13,16-17H2
InChIKeyADZWRNLELCYOIA-UHFFFAOYSA-N
XLogP5.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.96
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-Aminopropyl)-N-{(1R)-1-[7-chloro-4-oxo-3-(phenylmethyl)-3,4-dihydro-2-quinazolinyl]-2-methylpropyl}-3-fluoro-4-methylbenzamide
CID 16034829
8-Chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-3,4-dihydroquinazolin-4-one
CID 135515514
FR-255595
CID 135532443
8-Chloro-2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)propyl]-3,4-dihydroquinazolin-4-one
CID 135537658
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
2-{[(4-fluorobenzyl)amino]methyl}-3-(4-methylphenyl)-4(3H)-quinazolinone
CID 991510
1-[[3-(4-Fluorophenyl)-4-oxoquinazolin-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 9804079
3-(2-chlorophenyl)-6-fluoro-2-[(E)-2-(2-fluorophenyl)ethenyl]quinazolin-4-one
CID 9843607
3-(2-Chlorophenyl)-6-fluoro-2-[(2-fluoroanilino)methyl]quinazolin-4-one
CID 9908809
N-[4-Chloro-3-(trifluoromethyl)phenyl]-N'-[[3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl]methyl]urea
CID 9913498
3-{[3-(2-Chloro-phenyl)-6-fluoro-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-amino}-benzonitrile
CID 10216225
3-(2-Chlorophenyl)-6-fluoro-2-[(2-fluorophenyl)methylamino]quinazolin-4-one
CID 10501013

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one (CID 10434512) is 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one is O=c1c2cc(F)ccc2nc(CNc2cccc(CN3CCCC3)c2)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one?
The InChIKey is ADZWRNLELCYOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-11-10-19(28)15-21(23)26(32)33)16-29-20-7-5-6-18(14-20)17-31-12-3-4-13-31/h1-2,5-11,14-15,29H,3-4,12-13,16-17H2.
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one has a molecular weight of 462.96 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-fluoro-2-[[3-(pyrrolidin-1-ylmethyl)anilino]methyl]quinazolin-4-one is sourced from PubChem (CID 10434512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).