6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one

C28H28ClFN4O2 — CID 135148753

IUPAC6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCNCC1)nc(=O)n2-c1ccccc1C(C)C
InChIInChI=1S/C28H28ClFN4O2/c1-17(2)18-7-4-5-9-23(18)34-24-16-19(26-22(30)8-6-10-25(26)36-3)21(29)15-20(24)27(32-28(34)35)33-13-11-31-12-14-33/h4-10,15-17,31H,11-14H2,1-3H3
InChIKeyPDHBSXXAVKFBSC-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.39
Rot. Bonds5

About 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one

6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 135148753) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID135148753
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC Name6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCNCC1)nc(=O)n2-c1ccccc1C(C)C
InChIInChI=1S/C28H28ClFN4O2/c1-17(2)18-7-4-5-9-23(18)34-24-16-19(26-22(30)8-6-10-25(26)36-3)21(29)15-20(24)27(32-28(34)35)33-13-11-31-12-14-33/h4-10,15-17,31H,11-14H2,1-3H3
InChIKeyPDHBSXXAVKFBSC-UHFFFAOYSA-N
XLogP5.39
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

KRAS G12C inhibitor 47
CID 137297882
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 137297911
2-(6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1(2H)-yl)-N-(2-methoxybenzyl)acetamide
CID 16028602
6-Chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 145946107
6-Chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-propan-2-ylphenyl)-4-[4-(3-sulfanylpropanoyl)piperazin-1-yl]quinazolin-2-one
CID 145714265
6-Chloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
CID 135148694
4,6-Dichloro-7-(2-fluoro-6-methoxyphenyl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 135148781
Tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 135148929
4-[6-Chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 135148967
6-Chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 135165588
7-Chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135283691
4-[7-Chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl]piperazine-1-carboxylic acid
CID 135283701

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 135148753) is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one is COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCNCC1)nc(=O)n2-c1ccccc1C(C)C.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is PDHBSXXAVKFBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-17(2)18-7-4-5-9-23(18)34-24-16-19(26-22(30)8-6-10-25(26)36-3)21(29)15-20(24)27(32-28(34)35)33-13-11-31-12-14-33/h4-10,15-17,31H,11-14H2,1-3H3.
What are the key properties of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 507.01 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 135148753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).