1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C21H23FN4O2 — CID 176815977

IUPAC1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(O)cccc2F)C3)CC1
InChIInChI=1S/C21H23FN4O2/c1-2-19(28)25-8-10-26(11-9-25)21-15-7-6-14(12-17(15)23-13-24-21)20-16(22)4-3-5-18(20)27/h2-5,13-14,27H,1,6-12H2
InChIKeyNVRAEWIXAYDJFT-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.43
Rot. Bonds3

About 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 176815977) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID176815977
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(O)cccc2F)C3)CC1
InChIInChI=1S/C21H23FN4O2/c1-2-19(28)25-8-10-26(11-9-25)21-15-7-6-14(12-17(15)23-13-24-21)20-16(22)4-3-5-18(20)27/h2-5,13-14,27H,1,6-12H2
InChIKeyNVRAEWIXAYDJFT-UHFFFAOYSA-N
XLogP2.43
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146380172
1-[4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389296
1-[4-[7-(3-aminonaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167292261
1-[4-[7-(5,6-dimethyl-1H-benzimidazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389592
1-[4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950974
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155344941
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950984
ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145329387
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
1-[4-[7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134335828
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 176815977) is 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2CCC(c2c(O)cccc2F)C3)CC1.
What is the InChIKey of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NVRAEWIXAYDJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-2-19(28)25-8-10-26(11-9-25)21-15-7-6-14(12-17(15)23-13-24-21)20-16(22)4-3-5-18(20)27/h2-5,13-14,27H,1,6-12H2.
What are the key properties of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 382.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176815977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).