6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one

C23H21ClF2N4O3 — CID 137242675

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)[nH]c3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C23H21ClF2N4O3/c1-4-17(32)29-9-12(3)30(10-11(29)2)22-13-8-14(24)18(19-15(25)6-5-7-16(19)31)20(26)21(13)27-23(33)28-22/h4-8,11-12,31H,1,9-10H2,2-3H3,(H,27,28,33)/t11-,12+/m1/s1
InChIKeyOFUYRFYTMULBCA-NEPJUHHUSA-N
MW474.90 g/mol
LogP3.84
Rot. Bonds3

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one (PubChem CID 137242675) has the molecular formula C23H21ClF2N4O3 and a molecular weight of 474.90 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one
PubChem CID137242675
Molecular FormulaC23H21ClF2N4O3
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)[nH]c3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C23H21ClF2N4O3/c1-4-17(32)29-9-12(3)30(10-11(29)2)22-13-8-14(24)18(19-15(25)6-5-7-16(19)31)20(26)21(13)27-23(33)28-22/h4-8,11-12,31H,1,9-10H2,2-3H3,(H,27,28,33)/t11-,12+/m1/s1
InChIKeyOFUYRFYTMULBCA-NEPJUHHUSA-N
XLogP3.84
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.84
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 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one (CID 137242675) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)[nH]c3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one?
The InChIKey is OFUYRFYTMULBCA-NEPJUHHUSA-N. The full InChI is InChI=1S/C23H21ClF2N4O3/c1-4-17(32)29-9-12(3)30(10-11(29)2)22-13-8-14(24)18(19-15(25)6-5-7-16(19)31)20(26)21(13)27-23(33)28-22/h4-8,11-12,31H,1,9-10H2,2-3H3,(H,27,28,33)/t11-,12+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one has a molecular weight of 474.90 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1H-quinazolin-2-one is sourced from PubChem (CID 137242675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).