1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one

C24H28ClFN4O2 — CID 156653045

IUPAC1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3c2C=C(Cl)C(c2c(O)cccc2CC)C3(C)F)CC1
InChIInChI=1S/C24H28ClFN4O2/c1-4-15-7-6-8-18(31)20(15)21-17(25)13-16-22(24(21,3)26)27-14-28-23(16)30-11-9-29(10-12-30)19(32)5-2/h6-8,13-14,21,31H,4-5,9-12H2,1-3H3
InChIKeyYZNOEPWIYQEJRQ-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.36
Rot. Bonds4

About 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 156653045) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID156653045
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC Name1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ncnc3c2C=C(Cl)C(c2c(O)cccc2CC)C3(C)F)CC1
InChIInChI=1S/C24H28ClFN4O2/c1-4-15-7-6-8-18(31)20(15)21-17(25)13-16-22(24(21,3)26)27-14-28-23(16)30-11-9-29(10-12-30)19(32)5-2/h6-8,13-14,21,31H,4-5,9-12H2,1-3H3
InChIKeyYZNOEPWIYQEJRQ-UHFFFAOYSA-N
XLogP4.36
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[6-[(E)-2-amino-2-(8-chloro-3-hydroxynaphthalen-1-yl)-1-fluoroethenyl]-5-ethylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644538
1-[4-[6-Chloro-8-fluoro-7-(2-hydroxy-6-propan-2-ylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 156653027
1-[4-[6-Chloro-8-fluoro-7-(2-hydroxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 167290612
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxy-4-methylphenyl)quinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 169660193
1-[4-[7-(2-Fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 176815977
1-[4-[6-(2-Fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 178076812
1-[4-[2-Amino-5-(3-hydroxyphenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 70671461
1-[(3R)-3-[[5-(2-hydroxyphenyl)-7H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 160373126
1-[4-[7-[1-(2-hydroxyphenyl)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 174219918
(Z)-4-[[butyl-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-3-chloro-2-imino-N,N,5-trimethylhept-3-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176704362
(E)-2-[(E)-chloro-[4-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]methyl]-N,N,3-trimethylpent-2-enamide
CID 176703815
(E)-2-amino-3-chloro-3-[1-[7-(2-ethyl-6-hydroxyphenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 176704345

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 156653045) is 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ncnc3c2C=C(Cl)C(c2c(O)cccc2CC)C3(C)F)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is YZNOEPWIYQEJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c1-4-15-7-6-8-18(31)20(15)21-17(25)13-16-22(24(21,3)26)27-14-28-23(16)30-11-9-29(10-12-30)19(32)5-2/h6-8,13-14,21,31H,4-5,9-12H2,1-3H3.
What are the key properties of 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 458.97 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(2-ethyl-6-hydroxyphenyl)-8-fluoro-8-methyl-7H-quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 156653045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).