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

C24H25ClF2N4O2 — CID 145329384

IUPAC1-[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
SMILESC=CC(=O)N1CCN(C2=NC(C)Nc3c2cc(Cl)c(-c2c(O)cccc2F)c3F)C(C)(C)C1
InChIInChI=1S/C24H25ClF2N4O2/c1-5-18(33)30-9-10-31(24(3,4)12-30)23-14-11-15(25)19(20-16(26)7-6-8-17(20)32)21(27)22(14)28-13(2)29-23/h5-8,11,13,28,32H,1,9-10,12H2,2-4H3
InChIKeyUCTHSYXWQRPYAX-UHFFFAOYSA-N
MW474.94 g/mol
LogP4.62
Rot. Bonds2

About 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

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 (PubChem CID 145329384) has the molecular formula C24H25ClF2N4O2 and a molecular weight of 474.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID145329384
Molecular FormulaC24H25ClF2N4O2
Molecular Weight474.94 g/mol
Exact Mass474.16
IUPAC Name1-[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
SMILESC=CC(=O)N1CCN(C2=NC(C)Nc3c2cc(Cl)c(-c2c(O)cccc2F)c3F)C(C)(C)C1
InChIInChI=1S/C24H25ClF2N4O2/c1-5-18(33)30-9-10-31(24(3,4)12-30)23-14-11-15(25)19(20-16(26)7-6-8-17(20)32)21(27)22(14)28-13(2)29-23/h5-8,11,13,28,32H,1,9-10,12H2,2-4H3
InChIKeyUCTHSYXWQRPYAX-UHFFFAOYSA-N
XLogP4.62
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(C2=NC(C)Nc3c2cc(Cl)c(-c2c(O)cccc2F)c3F)C(C)(C)C1.
What is the InChIKey of 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?
The InChIKey is UCTHSYXWQRPYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4O2/c1-5-18(33)30-9-10-31(24(3,4)12-30)23-14-11-15(25)19(20-16(26)7-6-8-17(20)32)21(27)22(14)28-13(2)29-23/h5-8,11,13,28,32H,1,9-10,12H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 474.94 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145329384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).