7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one

C17H19BrClN3O2 — CID 46184866

IUPAC7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
SMILESC=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C17H19BrClN3O2/c1-10(5-15-16(23)3-2-4-20-15)8-22-9-21-14-7-12(18)13(19)6-11(14)17(22)24/h6-7,9,15-16,20,23H,1-5,8H2
InChIKeyAVZYFTJCHXKFPL-UHFFFAOYSA-N
MW412.72 g/mol
LogP2.87
Rot. Bonds4

About 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one

7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one (PubChem CID 46184866) has the molecular formula C17H19BrClN3O2 and a molecular weight of 412.72 g/mol. Its IUPAC name is 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
PubChem CID46184866
Molecular FormulaC17H19BrClN3O2
Molecular Weight412.72 g/mol
Exact Mass411.03
IUPAC Name7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
SMILESC=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
InChIInChI=1S/C17H19BrClN3O2/c1-10(5-15-16(23)3-2-4-20-15)8-22-9-21-14-7-12(18)13(19)6-11(14)17(22)24/h6-7,9,15-16,20,23H,1-5,8H2
InChIKeyAVZYFTJCHXKFPL-UHFFFAOYSA-N
XLogP2.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.72
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one
CID 46185131
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 158153150
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 71711710
6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one
CID 58482362
7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;tert-butyl (2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]-3-hydroxypiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158979730
CID 89101792
CID 89101792

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one (CID 46184866) is 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one is C=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O.
What is the InChIKey of 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one?
The InChIKey is AVZYFTJCHXKFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN3O2/c1-10(5-15-16(23)3-2-4-20-15)8-22-9-21-14-7-12(18)13(19)6-11(14)17(22)24/h6-7,9,15-16,20,23H,1-5,8H2.
What are the key properties of 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one?
7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one has a molecular weight of 412.72 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one is sourced from PubChem (CID 46184866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).