1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide

C26H22ClFN6O2 — CID 166627102

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide
SMILESCN1Cc2ccc(C(=O)NCc3cccc(-n4cncn4)c3)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C26H22ClFN6O2/c1-32-13-19-9-8-18(11-24(19)33(26(32)36)14-21-22(27)6-3-7-23(21)28)25(35)30-12-17-4-2-5-20(10-17)34-16-29-15-31-34/h2-11,15-16H,12-14H2,1H3,(H,30,35)
InChIKeyGBIHRVNPQSKZRZ-UHFFFAOYSA-N
MW504.95 g/mol
LogP4.56
Rot. Bonds6

About 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide (PubChem CID 166627102) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide
PubChem CID166627102
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide
SMILESCN1Cc2ccc(C(=O)NCc3cccc(-n4cncn4)c3)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C26H22ClFN6O2/c1-32-13-19-9-8-18(11-24(19)33(26(32)36)14-21-22(27)6-3-7-23(21)28)25(35)30-12-17-4-2-5-20(10-17)34-16-29-15-31-34/h2-11,15-16H,12-14H2,1H3,(H,30,35)
InChIKeyGBIHRVNPQSKZRZ-UHFFFAOYSA-N
XLogP4.56
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{4-[(2-chlorophenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-(4-fluorophenyl)propanamide
CID 16010721
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(N-cyclohexylacetamido)-5-methylbenzamide
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N-[(2S)-butan-2-yl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 118796707
1-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylimidazol-4-yl)-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546955
US10323029, Generic formula 52751
CID 130288548
N-benzyl-2-chloro-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 834475
N-(2-chlorobenzyl)-3-[4-(4-fluorobenzyl)-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
CID 20880818
3-[4-(2-chlorobenzyl)-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorobenzyl)propanamide
CID 20881012
N-[(4-Chlorophenyl)methyl]-4-(3-fluorophenyl)-1-methyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-A]quinazoline-8-carboxamide
CID 50743275
1-((2-chloro-6-fluorobenzyl)thio)-N-cyclohexyl-4-methyl-5-oxo-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774451
N-[(2-chlorophenyl)methyl]-3-{4-[(4-methylphenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}propanamide
CID 20880796
3-{4-[(2-chlorophenyl)methyl]-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-N-[(4-methylphenyl)methyl]propanamide
CID 20881040

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide (CID 166627102) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide is CN1Cc2ccc(C(=O)NCc3cccc(-n4cncn4)c3)cc2N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide?
The InChIKey is GBIHRVNPQSKZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c1-32-13-19-9-8-18(11-24(19)33(26(32)36)14-21-22(27)6-3-7-23(21)28)25(35)30-12-17-4-2-5-20(10-17)34-16-29-15-31-34/h2-11,15-16H,12-14H2,1H3,(H,30,35).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide has a molecular weight of 504.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 166627102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).