1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C23H24F2N4O2 — CID 145329389

IUPAC1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NC(C)Nc3c2cc(C)c(-c2c(O)cccc2F)c3F)CC1
InChIInChI=1S/C23H24F2N4O2/c1-4-18(31)28-8-10-29(11-9-28)23-15-12-13(2)19(20-16(24)6-5-7-17(20)30)21(25)22(15)26-14(3)27-23/h4-7,12,14,26,30H,1,8-11H2,2-3H3
InChIKeyKDQDJYLFOLWPAX-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.49
Rot. Bonds2

About 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 145329389) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID145329389
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C2=NC(C)Nc3c2cc(C)c(-c2c(O)cccc2F)c3F)CC1
InChIInChI=1S/C23H24F2N4O2/c1-4-18(31)28-8-10-29(11-9-28)23-15-12-13(2)19(20-16(24)6-5-7-17(20)30)21(25)22(15)26-14(3)27-23/h4-7,12,14,26,30H,1,8-11H2,2-3H3
InChIKeyKDQDJYLFOLWPAX-UHFFFAOYSA-N
XLogP3.49
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one
CID 137242675
1-[4-[6-Chloro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 144829241
9-Fluoro-8-(2-fluoro-6-hydroxyphenyl)-7-methyl-5-(4-prop-2-enoylpiperazin-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 145285883
1-[4-[6-Chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-methyl-1,2-dihydroquinazolin-4-yl]-3,3-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 145329384
6,7-difluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-8H-pyrido[2,3-d]pyrimidin-2-one
CID 146235408
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one
CID 155344814
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-one
CID 155344817
6-(1-acetyl-4-hydroxypiperidin-4-yl)-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-enyl]amino]-7-methyl-1H-quinazolin-2-one
CID 163257550
tert-butyl (3S)-4-[1-[4-(aminomethyl)-2-methyl-6-propan-2-ylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 163377988
7-(2-Fluoro-6-methoxyphenyl)-6-methyl-4-piperazin-1-yl-1-(2-propan-2-ylphenyl)quinazolin-2-one
CID 163582095
1-(2-butan-2-ylphenyl)-6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]quinazolin-2-one
CID 167457456
6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
CID 167457555

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 145329389) is 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2=NC(C)Nc3c2cc(C)c(-c2c(O)cccc2F)c3F)CC1.
What is the InChIKey of 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KDQDJYLFOLWPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-4-18(31)28-8-10-29(11-9-28)23-15-12-13(2)19(20-16(24)6-5-7-17(20)30)21(25)22(15)26-14(3)27-23/h4-7,12,14,26,30H,1,8-11H2,2-3H3.
What are the key properties of 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 426.47 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-1,2-dihydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145329389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).