1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one

C15H13BrClFN4O — CID 118010120

IUPAC1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C15H13BrClFN4O/c1-2-11(23)21-3-5-22(6-4-21)15-9-7-10(17)12(16)13(18)14(9)19-8-20-15/h2,7-8H,1,3-6H2
InChIKeyBUHCWRZCRJCUSM-UHFFFAOYSA-N
MW399.65 g/mol
LogP3.02
Rot. Bonds2

About 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one

1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 118010120) has the molecular formula C15H13BrClFN4O and a molecular weight of 399.65 g/mol. Its IUPAC name is 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID118010120
Molecular FormulaC15H13BrClFN4O
Molecular Weight399.65 g/mol
Exact Mass397.99
IUPAC Name1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C15H13BrClFN4O/c1-2-11(23)21-3-5-22(6-4-21)15-9-7-10(17)12(16)13(18)14(9)19-8-20-15/h2,7-8H,1,3-6H2
InChIKeyBUHCWRZCRJCUSM-UHFFFAOYSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.65
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 118010120) is 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BUHCWRZCRJCUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClFN4O/c1-2-11(23)21-3-5-22(6-4-21)15-9-7-10(17)12(16)13(18)14(9)19-8-20-15/h2,7-8H,1,3-6H2.
What are the key properties of 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 399.65 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118010120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).