7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one

C15H15BrClN3O3 — CID 46185640

IUPAC7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
SMILESO=C(CC1NCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C15H15BrClN3O3/c16-10-5-12-9(4-11(10)17)15(23)20(7-19-12)6-8(21)3-13-14(22)1-2-18-13/h4-5,7,13-14,18,22H,1-3,6H2
InChIKeyBRUPRCZHZDSQES-UHFFFAOYSA-N
MW400.66 g/mol
LogP1.49
Rot. Bonds4

About 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one

7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one (PubChem CID 46185640) has the molecular formula C15H15BrClN3O3 and a molecular weight of 400.66 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
PubChem CID46185640
Molecular FormulaC15H15BrClN3O3
Molecular Weight400.66 g/mol
Exact Mass399.00
IUPAC Name7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
SMILESO=C(CC1NCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C15H15BrClN3O3/c16-10-5-12-9(4-11(10)17)15(23)20(7-19-12)6-8(21)3-13-14(22)1-2-18-13/h4-5,7,13-14,18,22H,1-3,6H2
InChIKeyBRUPRCZHZDSQES-UHFFFAOYSA-N
XLogP1.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one (CID 46185640) is 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one is O=C(CC1NCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one?
The InChIKey is BRUPRCZHZDSQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O3/c16-10-5-12-9(4-11(10)17)15(23)20(7-19-12)6-8(21)3-13-14(22)1-2-18-13/h4-5,7,13-14,18,22H,1-3,6H2.
What are the key properties of 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one?
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one has a molecular weight of 400.66 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one is sourced from PubChem (CID 46185640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).