benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate

C20H16BrCl2FN4O2 — CID 156507503

IUPACbenzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C20H16BrCl2FN4O2/c21-15-14(22)10-13-17(16(15)24)25-19(23)26-18(13)27-6-8-28(9-7-27)20(29)30-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyBWEHBXPDUHANEE-UHFFFAOYSA-N
MW514.18 g/mol
LogP5.30
Rot. Bonds3

About benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate

benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate (PubChem CID 156507503) has the molecular formula C20H16BrCl2FN4O2 and a molecular weight of 514.18 g/mol. Its IUPAC name is benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
PubChem CID156507503
Molecular FormulaC20H16BrCl2FN4O2
Molecular Weight514.18 g/mol
Exact Mass511.98
IUPAC Namebenzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC1
InChIInChI=1S/C20H16BrCl2FN4O2/c21-15-14(22)10-13-17(16(15)24)25-19(23)26-18(13)27-6-8-28(9-7-27)20(29)30-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2
InChIKeyBWEHBXPDUHANEE-UHFFFAOYSA-N
XLogP5.30
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.18
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
tert-butyl 4-[7-bromo-2-chloro-8-fluoro-6-(furan-3-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 164903789
benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
CID 133397558
benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 102257694
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 23014202
tert-butyl 4-[7-bromo-6-chloro-2-[3-[(dimethylamino)methyl]azetidin-1-yl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 166921914
benzyl 4-(7-bromo-6-chloro-3-cyano-8-fluoroquinolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 175474086
1-ethyl-6-fluoro-4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 122676814
benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 133397603
benzyl 4-[7-chloro-8-(2-fluoro-6-hydroxyphenyl)-12-(hydroxymethyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
CID 164740018
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate (CID 156507503) is benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)CC1.
What is the InChIKey of benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
The InChIKey is BWEHBXPDUHANEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2FN4O2/c21-15-14(22)10-13-17(16(15)24)25-19(23)26-18(13)27-6-8-28(9-7-27)20(29)30-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2.
What are the key properties of benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate?
benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate has a molecular weight of 514.18 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 156507503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).