7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one

C23H17N3O3 — CID 11047219

IUPAC7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one
SMILESO=c1nc2n(c3ccccc13)Cc1ccccc1C2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O3/c27-23-19-10-3-4-11-21(19)25-14-16-7-1-2-9-18(16)20(22(25)24-23)13-15-6-5-8-17(12-15)26(28)29/h1-12,20H,13-14H2
InChIKeyDDAWFRWBEGFZNM-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.04
Rot. Bonds3

About 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one

7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one (PubChem CID 11047219) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one
PubChem CID11047219
Molecular FormulaC23H17N3O3
Molecular Weight383.41 g/mol
Exact Mass383.13
IUPAC Name7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one
SMILESO=c1nc2n(c3ccccc13)Cc1ccccc1C2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H17N3O3/c27-23-19-10-3-4-11-21(19)25-14-16-7-1-2-9-18(16)20(22(25)24-23)13-15-6-5-8-17(12-15)26(28)29/h1-12,20H,13-14H2
InChIKeyDDAWFRWBEGFZNM-UHFFFAOYSA-N
XLogP4.04
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-bromo-2-[(3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471251
1-chloro-2-[(3-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63459139
2-[(3-nitrophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
CID 28635818
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one
CID 3768160
1-(1H-indol-3-yl)-2-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 162399611
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
2-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 115980833
3-hydroxy-2-[(3-nitrophenyl)methyl]-3H-isoindol-1-one
CID 141210999
10-benzyl-2-nitroacridin-9-one
CID 12751568

Frequently Asked Questions

What is the IUPAC name of 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one?
The IUPAC name of 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one (CID 11047219) is 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one.
What is the SMILES notation for 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one?
The canonical SMILES for 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one is O=c1nc2n(c3ccccc13)Cc1ccccc1C2Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one?
The InChIKey is DDAWFRWBEGFZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3/c27-23-19-10-3-4-11-21(19)25-14-16-7-1-2-9-18(16)20(22(25)24-23)13-15-6-5-8-17(12-15)26(28)29/h1-12,20H,13-14H2.
What are the key properties of 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one?
7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one has a molecular weight of 383.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-nitrophenyl)methyl]-7,12-dihydroisoquinolino[2,3-a]quinazolin-5-one is sourced from PubChem (CID 11047219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).