3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C24H16ClFN4O3 — CID 162685758

IUPAC3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESC[C@@H](c1cccc(F)c1)n1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(C#N)c3)c2c1=O
InChIInChI=1S/C24H16ClFN4O3/c1-13(14-4-2-5-17(26)9-14)30-12-28-19-6-3-7-20(21(19)24(30)33)29-23(32)15-8-16(11-27)22(31)18(25)10-15/h2-10,12-13,31H,1H3,(H,29,32)/t13-/m0/s1
InChIKeyKOOWNTWOVOURHL-ZDUSSCGKSA-N
MW462.87 g/mol
LogP4.63
Rot. Bonds4

About 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 162685758) has the molecular formula C24H16ClFN4O3 and a molecular weight of 462.87 g/mol. Its IUPAC name is 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID162685758
Molecular FormulaC24H16ClFN4O3
Molecular Weight462.87 g/mol
Exact Mass462.09
IUPAC Name3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESC[C@@H](c1cccc(F)c1)n1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(C#N)c3)c2c1=O
InChIInChI=1S/C24H16ClFN4O3/c1-13(14-4-2-5-17(26)9-14)30-12-28-19-6-3-7-20(21(19)24(30)33)29-23(32)15-8-16(11-27)22(31)18(25)10-15/h2-10,12-13,31H,1H3,(H,29,32)/t13-/m0/s1
InChIKeyKOOWNTWOVOURHL-ZDUSSCGKSA-N
XLogP4.63
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 163301003
3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide
CID 163301171
3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 167072074
3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)benzamide
CID 162685757
4-amino-3,5-dichloro-N-[1-(3-fluorophenyl)ethyl]benzamide
CID 82808709
5-chloro-N-[1-(3-fluorophenyl)ethyl]-6-(methylamino)pyridine-3-carboxamide
CID 62174665
4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide
CID 170204505
ethyl 2-(6-bromo-5-fluoro-4-oxoquinazolin-3-yl)-2-(3-fluorophenyl)acetate
CID 164828990
N-(3,5-dichloro-4-hydroxyphenyl)-3-fluorobenzamide
CID 82885015
3-chloro-N-(2-cyano-4-fluorophenyl)-4-hydroxybenzamide
CID 82015912
3-[(1R)-1-(7-bromo-4-oxoquinazolin-3-yl)ethyl]-N-methylbenzamide
CID 167403913
3,4-dichloro-N-(2-cyanophenyl)benzamide
CID 798668

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 162685758) is 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is C[C@@H](c1cccc(F)c1)n1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(C#N)c3)c2c1=O.
What is the InChIKey of 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is KOOWNTWOVOURHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H16ClFN4O3/c1-13(14-4-2-5-17(26)9-14)30-12-28-19-6-3-7-20(21(19)24(30)33)29-23(32)15-8-16(11-27)22(31)18(25)10-15/h2-10,12-13,31H,1H3,(H,29,32)/t13-/m0/s1.
What are the key properties of 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 462.87 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 162685758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).