[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate

C20H26BrClN3O6P — CID 46186169

IUPAC[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1CCCNC1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C20H26BrClN3O6P/c1-3-29-32(28,30-4-2)31-19-6-5-7-23-18(19)8-13(26)11-25-12-24-17-10-15(21)16(22)9-14(17)20(25)27/h9-10,12,18-19,23H,3-8,11H2,1-2H3
InChIKeyMDKSMBFGWVHQGW-UHFFFAOYSA-N
MW550.77 g/mol
LogP4.09
Rot. Bonds10

About [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate

[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate (PubChem CID 46186169) has the molecular formula C20H26BrClN3O6P and a molecular weight of 550.77 g/mol. Its IUPAC name is [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate.

Molecular Properties

Compound Name[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
PubChem CID46186169
Molecular FormulaC20H26BrClN3O6P
Molecular Weight550.77 g/mol
Exact Mass549.04
IUPAC Name[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
SMILESCCOP(=O)(OCC)OC1CCCNC1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C20H26BrClN3O6P/c1-3-29-32(28,30-4-2)31-19-6-5-7-23-18(19)8-13(26)11-25-12-24-17-10-15(21)16(22)9-14(17)20(25)27/h9-10,12,18-19,23H,3-8,11H2,1-2H3
InChIKeyMDKSMBFGWVHQGW-UHFFFAOYSA-N
XLogP4.09
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.77
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate?
The IUPAC name of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate (CID 46186169) is [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate.
What is the SMILES notation for [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate?
The canonical SMILES for [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate is CCOP(=O)(OCC)OC1CCCNC1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate?
The InChIKey is MDKSMBFGWVHQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClN3O6P/c1-3-29-32(28,30-4-2)31-19-6-5-7-23-18(19)8-13(26)11-25-12-24-17-10-15(21)16(22)9-14(17)20(25)27/h9-10,12,18-19,23H,3-8,11H2,1-2H3.
What are the key properties of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate?
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate has a molecular weight of 550.77 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate is sourced from PubChem (CID 46186169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).