1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one

C26H31FN4O2 — CID 143198644

IUPAC1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
SMILESCc1ccc2c(N3CCN(C(=O)CCCC(C)C)CC3)nc(-c3cc(F)ccc3O)nc2c1
InChIInChI=1S/C26H31FN4O2/c1-17(2)5-4-6-24(33)30-11-13-31(14-12-30)26-20-9-7-18(3)15-22(20)28-25(29-26)21-16-19(27)8-10-23(21)32/h7-10,15-17,32H,4-6,11-14H2,1-3H3
InChIKeyJNXADOGOKKCKMR-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.92
Rot. Bonds6

About 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one

1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one (PubChem CID 143198644) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one.

Molecular Properties

Compound Name1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
PubChem CID143198644
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
SMILESCc1ccc2c(N3CCN(C(=O)CCCC(C)C)CC3)nc(-c3cc(F)ccc3O)nc2c1
InChIInChI=1S/C26H31FN4O2/c1-17(2)5-4-6-24(33)30-11-13-31(14-12-30)26-20-9-7-18(3)15-22(20)28-25(29-26)21-16-19(27)8-10-23(21)32/h7-10,15-17,32H,4-6,11-14H2,1-3H3
InChIKeyJNXADOGOKKCKMR-UHFFFAOYSA-N
XLogP4.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one with MolForge

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Related Compounds

1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;methoxymethylbenzene
CID 143198658
3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one
CID 143198707
(2R)-4-fluoro-2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;4-fluoro-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
CID 160776153
bis(2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-3-methylbutan-1-one);hydrochloride
CID 161364853
2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-methylpropan-1-one;molecular hydrogen
CID 159506141
3-ethyl-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]hexan-1-one
CID 143198587
butane;2-hydroxy-1-[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 143245075
(2R)-2-hydroxy-4-methyl-1-[4-(7-methyl-2-phenylquinazolin-4-yl)piperazin-1-yl]pentan-1-one
CID 70835274
(2R)-1-[4-[2-(2,6-dimethylphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 158578683
(3R)-3-hydroxy-1-[4-[2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]butan-1-one;molecular hydrogen
CID 159133211
(1R,5R)-1,5-dihydroxy-2,4-bis[4-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-1,5-diphenylpentan-3-one
CID 174533107
[(3R)-1-[2-[2-(difluoromethyl)phenyl]-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-(2-methylpropyl)carbamic acid
CID 66616518

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one?
The IUPAC name of 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one (CID 143198644) is 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one.
What is the SMILES notation for 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one?
The canonical SMILES for 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one is Cc1ccc2c(N3CCN(C(=O)CCCC(C)C)CC3)nc(-c3cc(F)ccc3O)nc2c1.
What is the InChIKey of 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one?
The InChIKey is JNXADOGOKKCKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-17(2)5-4-6-24(33)30-11-13-31(14-12-30)26-20-9-7-18(3)15-22(20)28-25(29-26)21-16-19(27)8-10-23(21)32/h7-10,15-17,32H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one?
1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one has a molecular weight of 450.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-fluoro-2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperazin-1-yl]-5-methylhexan-1-one is sourced from PubChem (CID 143198644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).