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

C29H29ClFN3O2 — CID 135165588

IUPAC6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)nc(=O)n2-c1ccccc1C(C)C
InChIInChI=1S/C29H29ClFN3O2/c1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3
InChIKeyRQNBFQPEMIOMNI-UHFFFAOYSA-N
MW506.02 g/mol
LogP6.97
Rot. Bonds5

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

6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 135165588) has the molecular formula C29H29ClFN3O2 and a molecular weight of 506.02 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID135165588
Molecular FormulaC29H29ClFN3O2
Molecular Weight506.02 g/mol
Exact Mass505.19
IUPAC Name6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)nc(=O)n2-c1ccccc1C(C)C
InChIInChI=1S/C29H29ClFN3O2/c1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3
InChIKeyRQNBFQPEMIOMNI-UHFFFAOYSA-N
XLogP6.97
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.02
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
6-Chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 135148753
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
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
7-Chloro-9-fluoro-8-(2-fluoro-6-methoxyphenyl)-5-piperazin-1-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 135283723
6-Chloro-7-(2-fluoro-6-hydroxyphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 137289388

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 135165588) is 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one is COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)nc(=O)n2-c1ccccc1C(C)C.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is RQNBFQPEMIOMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O2/c1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33/h5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3.
What are the key properties of 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one?
6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 506.02 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 135165588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).