6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline

C24H16ClN3O — CID 86039242

IUPAC6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline
SMILESClc1ncc(-c2ccc3ncnc(OCc4ccccc4)c3c2)c2ccccc12
InChIInChI=1S/C24H16ClN3O/c25-23-19-9-5-4-8-18(19)21(13-26-23)17-10-11-22-20(12-17)24(28-15-27-22)29-14-16-6-2-1-3-7-16/h1-13,15H,14H2
InChIKeyKXMSVCOEZSUEPN-UHFFFAOYSA-N
MW397.87 g/mol
LogP6.08
Rot. Bonds4

About 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline

6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline (PubChem CID 86039242) has the molecular formula C24H16ClN3O and a molecular weight of 397.87 g/mol. Its IUPAC name is 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline.

Molecular Properties

Compound Name6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline
PubChem CID86039242
Molecular FormulaC24H16ClN3O
Molecular Weight397.87 g/mol
Exact Mass397.10
IUPAC Name6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline
SMILESClc1ncc(-c2ccc3ncnc(OCc4ccccc4)c3c2)c2ccccc12
InChIInChI=1S/C24H16ClN3O/c25-23-19-9-5-4-8-18(19)21(13-26-23)17-10-11-22-20(12-17)24(28-15-27-22)29-14-16-6-2-1-3-7-16/h1-13,15H,14H2
InChIKeyKXMSVCOEZSUEPN-UHFFFAOYSA-N
XLogP6.08
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.87
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline?
The IUPAC name of 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline (CID 86039242) is 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline.
What is the SMILES notation for 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline?
The canonical SMILES for 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline is Clc1ncc(-c2ccc3ncnc(OCc4ccccc4)c3c2)c2ccccc12.
What is the InChIKey of 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline?
The InChIKey is KXMSVCOEZSUEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O/c25-23-19-9-5-4-8-18(19)21(13-26-23)17-10-11-22-20(12-17)24(28-15-27-22)29-14-16-6-2-1-3-7-16/h1-13,15H,14H2.
What are the key properties of 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline?
6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline has a molecular weight of 397.87 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloroisoquinolin-4-yl)-4-phenylmethoxyquinazoline is sourced from PubChem (CID 86039242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).