3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one

C31H32ClFN4O — CID 21097016

IUPAC3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one
SMILESCc1ccc(C2=NC(C)(C)CN2C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C31H32ClFN4O/c1-19(2)27(37-18-31(4,5)35-28(37)22-12-11-20(3)25(33)15-22)29-34-26-16-23(32)13-14-24(26)30(38)36(29)17-21-9-7-6-8-10-21/h6-16,19,27H,17-18H2,1-5H3
InChIKeyPHSRJUZNPYLRGE-UHFFFAOYSA-N
MW531.08 g/mol
LogP6.78
Rot. Bonds6

About 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one

3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one (PubChem CID 21097016) has the molecular formula C31H32ClFN4O and a molecular weight of 531.08 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one
PubChem CID21097016
Molecular FormulaC31H32ClFN4O
Molecular Weight531.08 g/mol
Exact Mass530.22
IUPAC Name3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one
SMILESCc1ccc(C2=NC(C)(C)CN2C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C31H32ClFN4O/c1-19(2)27(37-18-31(4,5)35-28(37)22-12-11-20(3)25(33)15-22)29-34-26-16-23(32)13-14-24(26)30(38)36(29)17-21-9-7-6-8-10-21/h6-16,19,27H,17-18H2,1-5H3
InChIKeyPHSRJUZNPYLRGE-UHFFFAOYSA-N
XLogP6.78
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one with MolForge

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Related Compounds

Ispinesib
CID 6851740
Ispinesib Mesylate
CID 6450816
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
2-[(E)-2-(4-Chloro-phenyl)-vinyl]-3-methyl-3H-quinazolin-4-one
CID 5763301
Benzamide, 4-bromo-N-(1-(7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl)propyl)-N-(3-(dimethylamino)propyl)-
CID 11261882
N-(3-Aminopropyl)-N-[(1S)-1-[7-chloro-3,4-dihydro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide
CID 71508542
6-(4-chlorophenyl)-3-[(1-isopropylpiperidin-3-yl)methyl]-2-(2-methylphenyl)quinazolin-4(3H)-one
CID 23631196
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-fluorobenzamide
CID 71508543
3-(4-chlorobenzyl)-2-phenyl-4(3H)-quinazolinone
CID 1237929
N-(3-aminopropyl)-N-[1-[7-chloro-4-oxo-3-(phenylmethyl)-2-quinazolinyl]-2-methylpropyl]-4-methylbenzamide
CID 6450817
4-{(4-Benzyl-piperazin-1-yl)-[(Z)-4-chloro-phenylimino]-methyl}-N,N-diethyl-benzamide
CID 10117194
4-[[(Z)-3-Chloro-phenylimino]-(4-propyl-piperazin-1-yl)-methyl]-N,N-diethyl-benzamide
CID 10138172

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one (CID 21097016) is 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one is Cc1ccc(C2=NC(C)(C)CN2C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1F.
What is the InChIKey of 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one?
The InChIKey is PHSRJUZNPYLRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O/c1-19(2)27(37-18-31(4,5)35-28(37)22-12-11-20(3)25(33)15-22)29-34-26-16-23(32)13-14-24(26)30(38)36(29)17-21-9-7-6-8-10-21/h6-16,19,27H,17-18H2,1-5H3.
What are the key properties of 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one?
3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one has a molecular weight of 531.08 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-[1-[2-(3-fluoro-4-methylphenyl)-5,5-dimethyl-4H-imidazol-3-yl]-2-methylpropyl]quinazolin-4-one is sourced from PubChem (CID 21097016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).