2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one

C23H18N4O3 — CID 168552778

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)nc2ccccc12
InChIInChI=1S/C23H18N4O3/c28-23-18-7-3-4-8-19(18)24-22(25-23)16-9-10-20(21(13-16)27(29)30)26-12-11-15-5-1-2-6-17(15)14-26/h1-10,13H,11-12,14H2,(H,24,25,28)
InChIKeyXHZDNGRAPCGNIX-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.06
Rot. Bonds3

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one (PubChem CID 168552778) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one
PubChem CID168552778
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)nc2ccccc12
InChIInChI=1S/C23H18N4O3/c28-23-18-7-3-4-8-19(18)24-22(25-23)16-9-10-20(21(13-16)27(29)30)26-12-11-15-5-1-2-6-17(15)14-26/h1-10,13H,11-12,14H2,(H,24,25,28)
InChIKeyXHZDNGRAPCGNIX-UHFFFAOYSA-N
XLogP4.06
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
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'}

Analyze 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552811
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
2-(3-fluoro-4-methoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 168552902
2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168514605
2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
CID 167440241
4-(3,4-dihydro-1H-isoquinolin-2-yl)quinolin-2-amine
CID 18326759
2-(2,4-difluoro-6-nitrophenyl)-3H-quinazolin-4-one
CID 168553326
2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 135472158
2-[4-[4-(2-methoxyphenyl)piperidin-1-yl]-3-nitrophenyl]-1H-benzimidazole
CID 168555318
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(2-iodo-3-nitrophenyl)-3H-quinazolin-4-one
CID 168552944

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one (CID 168552778) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)nc2ccccc12.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one?
The InChIKey is XHZDNGRAPCGNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-23-18-7-3-4-8-19(18)24-22(25-23)16-9-10-20(21(13-16)27(29)30)26-12-11-15-5-1-2-6-17(15)14-26/h1-10,13H,11-12,14H2,(H,24,25,28).
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one has a molecular weight of 398.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168552778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).