2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one

C24H19FN4O3 — CID 46248309

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCc3ccccc3C2)n1-c1ccccc1F
InChIInChI=1S/C24H19FN4O3/c25-20-7-3-4-8-22(20)28-23(15-27-12-11-16-5-1-2-6-17(16)14-27)26-21-10-9-18(29(31)32)13-19(21)24(28)30/h1-10,13H,11-12,14-15H2
InChIKeyDAYQGMQNPGJHNP-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.99
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one (PubChem CID 46248309) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
PubChem CID46248309
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCc3ccccc3C2)n1-c1ccccc1F
InChIInChI=1S/C24H19FN4O3/c25-20-7-3-4-8-22(20)28-23(15-27-12-11-16-5-1-2-6-17(16)14-27)26-21-10-9-18(29(31)32)13-19(21)24(28)30/h1-10,13H,11-12,14-15H2
InChIKeyDAYQGMQNPGJHNP-UHFFFAOYSA-N
XLogP3.99
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-nitroquinazolin-4-one
CID 46248314
3-(2,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-6-nitroquinazolin-4-one
CID 24762047
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310462
2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-3-(3-methoxyphenyl)-6-nitroquinazolin-4-one
CID 46248305
2-ethyl-3-(2-fluorophenyl)-6-iodoquinazolin-4-one
CID 1290191
3-(2-fluorophenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 15994969
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylethanone
CID 4787791
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
3-(2-fluorophenyl)-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 41449781

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one (CID 46248309) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCc3ccccc3C2)n1-c1ccccc1F.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one?
The InChIKey is DAYQGMQNPGJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c25-20-7-3-4-8-22(20)28-23(15-27-12-11-16-5-1-2-6-17(16)14-27)26-21-10-9-18(29(31)32)13-19(21)24(28)30/h1-10,13H,11-12,14-15H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one has a molecular weight of 430.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-(2-fluorophenyl)-6-nitroquinazolin-4-one is sourced from PubChem (CID 46248309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).