7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid

C18H19BrClFN4O4 — CID 118010267

IUPAC7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(=O)O)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H19BrClFN4O4/c1-18(2,3)29-17(28)25-6-4-24(5-7-25)15-9-8-10(20)11(19)12(21)13(9)22-14(23-15)16(26)27/h8H,4-7H2,1-3H3,(H,26,27)
InChIKeyKESIAJVVISATNK-UHFFFAOYSA-N
MW489.73 g/mol
LogP3.94
Rot. Bonds2

About 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid

7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid (PubChem CID 118010267) has the molecular formula C18H19BrClFN4O4 and a molecular weight of 489.73 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid
PubChem CID118010267
Molecular FormulaC18H19BrClFN4O4
Molecular Weight489.73 g/mol
Exact Mass488.03
IUPAC Name7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(=O)O)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C18H19BrClFN4O4/c1-18(2,3)29-17(28)25-6-4-24(5-7-25)15-9-8-10(20)11(19)12(21)13(9)22-14(23-15)16(26)27/h8H,4-7H2,1-3H3,(H,26,27)
InChIKeyKESIAJVVISATNK-UHFFFAOYSA-N
XLogP3.94
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.73
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid with MolForge

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Launch Full Analysis

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
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325
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 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid (CID 118010267) is 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2nc(C(=O)O)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid?
The InChIKey is KESIAJVVISATNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClFN4O4/c1-18(2,3)29-17(28)25-6-4-24(5-7-25)15-9-8-10(20)11(19)12(21)13(9)22-14(23-15)16(26)27/h8H,4-7H2,1-3H3,(H,26,27).
What are the key properties of 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid?
7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid has a molecular weight of 489.73 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid is sourced from PubChem (CID 118010267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).