6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one

C32H33FN4O3 — CID 167457555

IUPAC6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(C)cccc4O)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C32H33FN4O3/c1-5-10-22-12-7-8-13-26(22)37-27-18-23(30-20(3)11-9-14-28(30)38)25(33)17-24(27)31(34-32(37)40)36-16-15-35(19-21(36)4)29(39)6-2/h6-9,11-14,17-18,21,38H,2,5,10,15-16,19H2,1,3-4H3/t21-/m0/s1
InChIKeyPHYWOKCBJJNSKR-NRFANRHFSA-N
MW540.64 g/mol
LogP5.38
Rot. Bonds6

About 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one

6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one (PubChem CID 167457555) has the molecular formula C32H33FN4O3 and a molecular weight of 540.64 g/mol. Its IUPAC name is 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
PubChem CID167457555
Molecular FormulaC32H33FN4O3
Molecular Weight540.64 g/mol
Exact Mass540.25
IUPAC Name6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(C)cccc4O)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C32H33FN4O3/c1-5-10-22-12-7-8-13-26(22)37-27-18-23(30-20(3)11-9-14-28(30)38)25(33)17-24(27)31(34-32(37)40)36-16-15-35(19-21(36)4)29(39)6-2/h6-9,11-14,17-18,21,38H,2,5,10,15-16,19H2,1,3-4H3/t21-/m0/s1
InChIKeyPHYWOKCBJJNSKR-NRFANRHFSA-N
XLogP5.38
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one?
The IUPAC name of 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) is 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one?
The canonical SMILES for 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3cc(-c4c(C)cccc4O)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one?
The InChIKey is PHYWOKCBJJNSKR-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33FN4O3/c1-5-10-22-12-7-8-13-26(22)37-27-18-23(30-20(3)11-9-14-28(30)38)25(33)17-24(27)31(34-32(37)40)36-16-15-35(19-21(36)4)29(39)6-2/h6-9,11-14,17-18,21,38H,2,5,10,15-16,19H2,1,3-4H3/t21-/m0/s1.
What are the key properties of 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one?
6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one has a molecular weight of 540.64 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(2-hydroxy-6-methylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one is sourced from PubChem (CID 167457555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).