4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine

C24H21FN4O — CID 21476467

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine
SMILESCOc1cccc2c(N3CCc4ccccc4C3)nc(Nc3ccc(F)cc3)nc12
InChIInChI=1S/C24H21FN4O/c1-30-21-8-4-7-20-22(21)27-24(26-19-11-9-18(25)10-12-19)28-23(20)29-14-13-16-5-2-3-6-17(16)15-29/h2-12H,13-15H2,1H3,(H,26,27,28)
InChIKeyJVOQJJNXNFLRAH-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.08
Rot. Bonds4

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine (PubChem CID 21476467) has the molecular formula C24H21FN4O and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine
PubChem CID21476467
Molecular FormulaC24H21FN4O
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine
SMILESCOc1cccc2c(N3CCc4ccccc4C3)nc(Nc3ccc(F)cc3)nc12
InChIInChI=1S/C24H21FN4O/c1-30-21-8-4-7-20-22(21)27-24(26-19-11-9-18(25)10-12-19)28-23(20)29-14-13-16-5-2-3-6-17(16)15-29/h2-12H,13-15H2,1H3,(H,26,27,28)
InChIKeyJVOQJJNXNFLRAH-UHFFFAOYSA-N
XLogP5.08
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine (CID 21476467) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine is COc1cccc2c(N3CCc4ccccc4C3)nc(Nc3ccc(F)cc3)nc12.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine?
The InChIKey is JVOQJJNXNFLRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O/c1-30-21-8-4-7-20-22(21)27-24(26-19-11-9-18(25)10-12-19)28-23(20)29-14-13-16-5-2-3-6-17(16)15-29/h2-12H,13-15H2,1H3,(H,26,27,28).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine has a molecular weight of 400.46 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-fluorophenyl)-8-methoxyquinazolin-2-amine is sourced from PubChem (CID 21476467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).