6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

C31H30ClFN4O3 — CID 137297911

IUPAC6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H30ClFN4O3/c1-5-28(39)35-13-14-36(19(4)17-35)30-22-15-23(32)21(29-24(33)10-8-12-27(29)38)16-26(22)37(31(40)34-30)25-11-7-6-9-20(25)18(2)3/h5-12,15-16,18-19,38H,1,13-14,17H2,2-4H3/t19-/m0/s1
InChIKeyAFJHNABTEPVPON-IBGZPJMESA-N
MW561.06 g/mol
LogP5.90
Rot. Bonds5

About 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 137297911) has the molecular formula C31H30ClFN4O3 and a molecular weight of 561.06 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID137297911
Molecular FormulaC31H30ClFN4O3
Molecular Weight561.06 g/mol
Exact Mass560.20
IUPAC Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H30ClFN4O3/c1-5-28(39)35-13-14-36(19(4)17-35)30-22-15-23(32)21(29-24(33)10-8-12-27(29)38)16-26(22)37(31(40)34-30)25-11-7-6-9-20(25)18(2)3/h5-12,15-16,18-19,38H,1,13-14,17H2,2-4H3/t19-/m0/s1
InChIKeyAFJHNABTEPVPON-IBGZPJMESA-N
XLogP5.90
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 55.90
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-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 137297911) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is AFJHNABTEPVPON-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30ClFN4O3/c1-5-28(39)35-13-14-36(19(4)17-35)30-22-15-23(32)21(29-24(33)10-8-12-27(29)38)16-26(22)37(31(40)34-30)25-11-7-6-9-20(25)18(2)3/h5-12,15-16,18-19,38H,1,13-14,17H2,2-4H3/t19-/m0/s1.
What are the key properties of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 561.06 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 137297911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).