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

C18H20BrClN4O6S — CID 170374612

IUPAC[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate
SMILESCOS(=O)NC(=O)OC1CCCNC1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C18H20BrClN4O6S/c1-29-31(28)23-18(27)30-16-3-2-4-21-15(16)5-10(25)8-24-9-22-14-7-12(19)13(20)6-11(14)17(24)26/h6-7,9,15-16,21H,2-5,8H2,1H3,(H,23,27)
InChIKeyFCZUQBGGVKKSLF-UHFFFAOYSA-N
MW535.80 g/mol
LogP1.84
Rot. Bonds7

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

[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate (PubChem CID 170374612) has the molecular formula C18H20BrClN4O6S and a molecular weight of 535.80 g/mol. Its IUPAC name is [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate.

Molecular Properties

Compound Name[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate
PubChem CID170374612
Molecular FormulaC18H20BrClN4O6S
Molecular Weight535.80 g/mol
Exact Mass534.00
IUPAC Name[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate
SMILESCOS(=O)NC(=O)OC1CCCNC1CC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C18H20BrClN4O6S/c1-29-31(28)23-18(27)30-16-3-2-4-21-15(16)5-10(25)8-24-9-22-14-7-12(19)13(20)6-11(14)17(24)26/h6-7,9,15-16,21H,2-5,8H2,1H3,(H,23,27)
InChIKeyFCZUQBGGVKKSLF-UHFFFAOYSA-N
XLogP1.84
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.80
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
[(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] 2-phenylacetate
CID 58482503
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
CID 58482385
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] 2-methylpropanoate
CID 58482421
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
CID 46186169
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
1-[7-bromo-6-chloro-4-(ethylhydrazinylidene)quinazolin-3-yl]-3-(3-methoxypiperidin-2-yl)propan-2-one
CID 54200223
6-chloro-3-[3-(3-methoxypiperidin-2-yl)-2-oxopropyl]-7-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856593
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097

Frequently Asked Questions

What is the IUPAC name of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate?
The IUPAC name of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate (CID 170374612) is [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate.
What is the SMILES notation for [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate?
The canonical SMILES for [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate is COS(=O)NC(=O)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] N-methoxysulfinylcarbamate?
The InChIKey is FCZUQBGGVKKSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4O6S/c1-29-31(28)23-18(27)30-16-3-2-4-21-15(16)5-10(25)8-24-9-22-14-7-12(19)13(20)6-11(14)17(24)26/h6-7,9,15-16,21H,2-5,8H2,1H3,(H,23,27).
What are the key properties of [2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate?
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate has a molecular weight of 535.80 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 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] N-methoxysulfinylcarbamate is sourced from PubChem (CID 170374612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).