3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile

C19H15FN4O5 — CID 168952856

IUPAC3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
SMILESCOCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccc(C#N)cc2F)c1=O
InChIInChI=1S/C19H15FN4O5/c1-29-7-6-22-18(25)15-9-14(24(27)28)4-5-17(15)23(19(22)26)11-13-3-2-12(10-21)8-16(13)20/h2-5,8-9H,6-7,11H2,1H3
InChIKeyBXBLBBRZIVGWPT-UHFFFAOYSA-N
MW398.35 g/mol
LogP1.78
Rot. Bonds6

About 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile

3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile (PubChem CID 168952856) has the molecular formula C19H15FN4O5 and a molecular weight of 398.35 g/mol. Its IUPAC name is 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
PubChem CID168952856
Molecular FormulaC19H15FN4O5
Molecular Weight398.35 g/mol
Exact Mass398.10
IUPAC Name3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
SMILESCOCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccc(C#N)cc2F)c1=O
InChIInChI=1S/C19H15FN4O5/c1-29-7-6-22-18(25)15-9-14(24(27)28)4-5-17(15)23(19(22)26)11-13-3-2-12(10-21)8-16(13)20/h2-5,8-9H,6-7,11H2,1H3
InChIKeyBXBLBBRZIVGWPT-UHFFFAOYSA-N
XLogP1.78
TPSA120.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile 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

3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 168952798
3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
CID 118658724
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-3-fluorobenzonitrile
CID 103612048
3-fluoro-4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzonitrile
CID 62885691
3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile
CID 63359181
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
CID 172553800
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
3-(aminomethyl)-1-(2-methoxyethyl)-6-(3-nitrophenyl)pyridin-2-one
CID 82517042

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile (CID 168952856) is 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile is COCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccc(C#N)cc2F)c1=O.
What is the InChIKey of 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile?
The InChIKey is BXBLBBRZIVGWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5/c1-29-7-6-22-18(25)15-9-14(24(27)28)4-5-17(15)23(19(22)26)11-13-3-2-12(10-21)8-16(13)20/h2-5,8-9H,6-7,11H2,1H3.
What are the key properties of 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile has a molecular weight of 398.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 168952856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).