7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one

C22H17BrClF3N4O2 — CID 146235124

IUPAC7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C22H17BrClF3N4O2/c1-2-19(32)29-7-9-30(10-8-29)20-13-11-16(24)15(23)12-18(13)31(21(33)28-20)17-6-4-3-5-14(17)22(25,26)27/h2-6,11-12H,1,7-10H2
InChIKeyAZWPGWIWLXYWBJ-UHFFFAOYSA-N
MW541.76 g/mol
LogP4.66
Rot. Bonds3

About 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one

7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one (PubChem CID 146235124) has the molecular formula C22H17BrClF3N4O2 and a molecular weight of 541.76 g/mol. Its IUPAC name is 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one
PubChem CID146235124
Molecular FormulaC22H17BrClF3N4O2
Molecular Weight541.76 g/mol
Exact Mass540.02
IUPAC Name7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C22H17BrClF3N4O2/c1-2-19(32)29-7-9-30(10-8-29)20-13-11-16(24)15(23)12-18(13)31(21(33)28-20)17-6-4-3-5-14(17)22(25,26)27/h2-6,11-12H,1,7-10H2
InChIKeyAZWPGWIWLXYWBJ-UHFFFAOYSA-N
XLogP4.66
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 54.66
H-Bond Donors ≤ 50
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 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one?
The IUPAC name of 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one (CID 146235124) is 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one.
What is the SMILES notation for 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one?
The canonical SMILES for 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1.
What is the InChIKey of 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one?
The InChIKey is AZWPGWIWLXYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClF3N4O2/c1-2-19(32)29-7-9-30(10-8-29)20-13-11-16(24)15(23)12-18(13)31(21(33)28-20)17-6-4-3-5-14(17)22(25,26)27/h2-6,11-12H,1,7-10H2.
What are the key properties of 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one?
7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one has a molecular weight of 541.76 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one is sourced from PubChem (CID 146235124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).