methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate

C18H19BrClN3O5 — CID 166036290

IUPACmethyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate
SMILESCOC(=O)NCCCC(=O)CCC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C18H19BrClN3O5/c1-28-18(27)21-6-2-3-11(24)4-5-12(25)9-23-10-22-16-8-14(19)15(20)7-13(16)17(23)26/h7-8,10H,2-6,9H2,1H3,(H,21,27)
InChIKeyNYBHTWUJKKMNMQ-UHFFFAOYSA-N
MW472.72 g/mol
LogP2.87
Rot. Bonds9

About methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate

methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate (PubChem CID 166036290) has the molecular formula C18H19BrClN3O5 and a molecular weight of 472.72 g/mol. Its IUPAC name is methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate.

Molecular Properties

Compound Namemethyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate
PubChem CID166036290
Molecular FormulaC18H19BrClN3O5
Molecular Weight472.72 g/mol
Exact Mass471.02
IUPAC Namemethyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate
SMILESCOC(=O)NCCCC(=O)CCC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C18H19BrClN3O5/c1-28-18(27)21-6-2-3-11(24)4-5-12(25)9-23-10-22-16-8-14(19)15(20)7-13(16)17(23)26/h7-8,10H,2-6,9H2,1H3,(H,21,27)
InChIKeyNYBHTWUJKKMNMQ-UHFFFAOYSA-N
XLogP2.87
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-6-chloro-3-(2-oxopropyl)quinazolin-4-one
CID 143941840
7-bromo-6-chloro-3-(2-trimethylsilyloxyprop-2-enyl)quinazolin-4-one
CID 168812265
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419
ethyl (3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate
CID 177256978
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] N-methoxysulfinylcarbamate
CID 170374612
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
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] propanoate
CID 58482385
(2S,3R)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylic acid
CID 58482420
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
5-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)pentyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 154701146

Frequently Asked Questions

What is the IUPAC name of methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate?
The IUPAC name of methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate (CID 166036290) is methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate.
What is the SMILES notation for methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate?
The canonical SMILES for methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate is COC(=O)NCCCC(=O)CCC(=O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate?
The InChIKey is NYBHTWUJKKMNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O5/c1-28-18(27)21-6-2-3-11(24)4-5-12(25)9-23-10-22-16-8-14(19)15(20)7-13(16)17(23)26/h7-8,10H,2-6,9H2,1H3,(H,21,27).
What are the key properties of methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate?
methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate has a molecular weight of 472.72 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[8-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-4,7-dioxooctyl]carbamate is sourced from PubChem (CID 166036290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).