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

C28H25ClFN5O2 — CID 146546829

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide
SMILESCN1Cc2ccc(C(=O)NCc3cccc(-c4ccn(C)n4)c3)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C28H25ClFN5O2/c1-33-16-21-10-9-20(14-26(21)35(28(33)37)17-22-23(29)7-4-8-24(22)30)27(36)31-15-18-5-3-6-19(13-18)25-11-12-34(2)32-25/h3-14H,15-17H2,1-2H3,(H,31,36)
InChIKeyVBQMQTDXZRARSY-UHFFFAOYSA-N
MW517.99 g/mol
LogP5.38
Rot. Bonds6

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

1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide (PubChem CID 146546829) has the molecular formula C28H25ClFN5O2 and a molecular weight of 517.99 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide
PubChem CID146546829
Molecular FormulaC28H25ClFN5O2
Molecular Weight517.99 g/mol
Exact Mass517.17
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide
SMILESCN1Cc2ccc(C(=O)NCc3cccc(-c4ccn(C)n4)c3)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C28H25ClFN5O2/c1-33-16-21-10-9-20(14-26(21)35(28(33)37)17-22-23(29)7-4-8-24(22)30)27(36)31-15-18-5-3-6-19(13-18)25-11-12-34(2)32-25/h3-14H,15-17H2,1-2H3,(H,31,36)
InChIKeyVBQMQTDXZRARSY-UHFFFAOYSA-N
XLogP5.38
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.99
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-N-[(6-fluoro-1-benzofuran-2-yl)methyl]-3-methyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546827
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[(5-nitro-1-benzofuran-2-yl)methyl]-2-oxo-4H-quinazoline-7-carboxamide
CID 146546981
(4S)-1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-fluoro-6-hydroxyphenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carboxamide
CID 146546906
N-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
CID 146525568
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 3369825
3-chloro-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]indole-6-carboxamide
CID 142502443
[2-[[[1-[(2-chloro-6-fluorophenyl)methyl]-3,4-dimethyl-2-oxo-4H-quinazoline-7-carbonyl]amino]methyl]-3-fluorophenyl] dihydrogen phosphate
CID 146546792
1-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-3-methyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502806
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-2-oxo-3,4-dihydroquinoline-7-carboxylate
CID 142502304
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 142502538
1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxoindole-6-carboxamide
CID 146592690
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide (CID 146546829) is 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide is CN1Cc2ccc(C(=O)NCc3cccc(-c4ccn(C)n4)c3)cc2N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide?
The InChIKey is VBQMQTDXZRARSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O2/c1-33-16-21-10-9-20(14-26(21)35(28(33)37)17-22-23(29)7-4-8-24(22)30)27(36)31-15-18-5-3-6-19(13-18)25-11-12-34(2)32-25/h3-14H,15-17H2,1-2H3,(H,31,36).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide has a molecular weight of 517.99 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-N-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]-2-oxo-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 146546829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).