4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid

C14H11BrClFN4O3 — CID 118010325

IUPAC4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESO=Cc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C14H11BrClFN4O3/c15-10-8(16)5-7-12(11(10)17)18-9(6-22)19-13(7)20-1-3-21(4-2-20)14(23)24/h5-6H,1-4H2,(H,23,24)
InChIKeyRGEGXNIAJUEXNK-UHFFFAOYSA-N
MW417.62 g/mol
LogP2.80
Rot. Bonds2

About 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid

4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid (PubChem CID 118010325) has the molecular formula C14H11BrClFN4O3 and a molecular weight of 417.62 g/mol. Its IUPAC name is 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
PubChem CID118010325
Molecular FormulaC14H11BrClFN4O3
Molecular Weight417.62 g/mol
Exact Mass415.97
IUPAC Name4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESO=Cc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(F)c2n1
InChIInChI=1S/C14H11BrClFN4O3/c15-10-8(16)5-7-12(11(10)17)18-9(6-22)19-13(7)20-1-3-21(4-2-20)14(23)24/h5-6H,1-4H2,(H,23,24)
InChIKeyRGEGXNIAJUEXNK-UHFFFAOYSA-N
XLogP2.80
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.62
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
1-(4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazin-1-yl)prop-2-en-1-one
CID 118010120
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
4-(7-Bromo-2-carbamoyl-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010162
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-[7-Bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010347
Tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 118010349

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid (CID 118010325) is 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid is O=Cc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(F)c2n1.
What is the InChIKey of 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is RGEGXNIAJUEXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClFN4O3/c15-10-8(16)5-7-12(11(10)17)18-9(6-22)19-13(7)20-1-3-21(4-2-20)14(23)24/h5-6H,1-4H2,(H,23,24).
What are the key properties of 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid?
4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 417.62 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 118010325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).