7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride

C18H13Cl2N3O — CID 135982994

IUPAC7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride
SMILESO=c1[nH]c(C[n+]2ccc3ccccc3c2)nc2cc(Cl)ccc12.[Cl-]
InChIInChI=1S/C18H12ClN3O.ClH/c19-14-5-6-15-16(9-14)20-17(21-18(15)23)11-22-8-7-12-3-1-2-4-13(12)10-22;/h1-10H,11H2;1H
InChIKeyXQPXDKKHMBZTDA-UHFFFAOYSA-N
MW358.23 g/mol
LogP0.07
Rot. Bonds2

About 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride

7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride (PubChem CID 135982994) has the molecular formula C18H13Cl2N3O and a molecular weight of 358.23 g/mol. Its IUPAC name is 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride.

Molecular Properties

Compound Name7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride
PubChem CID135982994
Molecular FormulaC18H13Cl2N3O
Molecular Weight358.23 g/mol
Exact Mass357.04
IUPAC Name7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride
SMILESO=c1[nH]c(C[n+]2ccc3ccccc3c2)nc2cc(Cl)ccc12.[Cl-]
InChIInChI=1S/C18H12ClN3O.ClH/c19-14-5-6-15-16(9-14)20-17(21-18(15)23)11-22-8-7-12-3-1-2-4-13(12)10-22;/h1-10H,11H2;1H
InChIKeyXQPXDKKHMBZTDA-UHFFFAOYSA-N
XLogP0.07
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135982989
7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135677170
7-chloro-2-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135811769
7-chloro-2-[(pyridazin-3-ylmethylamino)methyl]-3H-quinazolin-4-one
CID 136827796
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135891129

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride?
The IUPAC name of 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride (CID 135982994) is 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride.
What is the SMILES notation for 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride?
The canonical SMILES for 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride is O=c1[nH]c(C[n+]2ccc3ccccc3c2)nc2cc(Cl)ccc12.[Cl-].
What is the InChIKey of 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride?
The InChIKey is XQPXDKKHMBZTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O.ClH/c19-14-5-6-15-16(9-14)20-17(21-18(15)23)11-22-8-7-12-3-1-2-4-13(12)10-22;/h1-10H,11H2;1H.
What are the key properties of 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride?
7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride has a molecular weight of 358.23 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(isoquinolin-2-ium-2-ylmethyl)-3H-quinazolin-4-one chloride is sourced from PubChem (CID 135982994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).