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

C32H32ClFN4O3 — CID 146235102

IUPAC6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C32H32ClFN4O3/c1-5-9-21-11-7-10-19(3)30(21)38-26-17-22(29-25(34)12-8-13-27(29)39)24(33)16-23(26)31(35-32(38)41)37-15-14-36(18-20(37)4)28(40)6-2/h6-8,10-13,16-17,20,39H,2,5,9,14-15,18H2,1,3-4H3/t20-/m0/s1
InChIKeyBMODNIJHTBBUQE-FQEVSTJZSA-N
MW575.08 g/mol
LogP6.03
Rot. Bonds6

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

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)quinazolin-2-one (PubChem CID 146235102) has the molecular formula C32H32ClFN4O3 and a molecular weight of 575.08 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-methyl-6-propylphenyl)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-methyl-6-propylphenyl)quinazolin-2-one
PubChem CID146235102
Molecular FormulaC32H32ClFN4O3
Molecular Weight575.08 g/mol
Exact Mass574.21
IUPAC Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C32H32ClFN4O3/c1-5-9-21-11-7-10-19(3)30(21)38-26-17-22(29-25(34)12-8-13-27(29)39)24(33)16-23(26)31(35-32(38)41)37-15-14-36(18-20(37)4)28(40)6-2/h6-8,10-13,16-17,20,39H,2,5,9,14-15,18H2,1,3-4H3/t20-/m0/s1
InChIKeyBMODNIJHTBBUQE-FQEVSTJZSA-N
XLogP6.03
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.08
LogP ≤ 56.03
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-methyl-6-propylphenyl)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-methyl-6-propylphenyl)quinazolin-2-one (CID 146235102) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)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-methyl-6-propylphenyl)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-methyl-6-propylphenyl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CCC)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-methyl-6-propylphenyl)quinazolin-2-one?
The InChIKey is BMODNIJHTBBUQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32ClFN4O3/c1-5-9-21-11-7-10-19(3)30(21)38-26-17-22(29-25(34)12-8-13-27(29)39)24(33)16-23(26)31(35-32(38)41)37-15-14-36(18-20(37)4)28(40)6-2/h6-8,10-13,16-17,20,39H,2,5,9,14-15,18H2,1,3-4H3/t20-/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-methyl-6-propylphenyl)quinazolin-2-one?
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-6-propylphenyl)quinazolin-2-one has a molecular weight of 575.08 g/mol, XLogP of 6.03, 6 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-methyl-6-propylphenyl)quinazolin-2-one is sourced from PubChem (CID 146235102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).