3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione

C17H14FN3O4 — CID 21027522

IUPAC3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione
SMILESCn1c(=O)n(CCc2ccc(F)cc2)c(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14FN3O4/c1-19-15-10-13(21(24)25)6-7-14(15)16(22)20(17(19)23)9-8-11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3
InChIKeyPKFZOYAPKJEOFB-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.99
Rot. Bonds4

About 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione

3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione (PubChem CID 21027522) has the molecular formula C17H14FN3O4 and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione
PubChem CID21027522
Molecular FormulaC17H14FN3O4
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione
SMILESCn1c(=O)n(CCc2ccc(F)cc2)c(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14FN3O4/c1-19-15-10-13(21(24)25)6-7-14(15)16(22)20(17(19)23)9-8-11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3
InChIKeyPKFZOYAPKJEOFB-UHFFFAOYSA-N
XLogP1.99
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.99
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-(4-fluorophenyl)ethyl]-2-[(4-methylpiperazin-1-yl)methyl]-7-nitroquinazolin-4-one
CID 22174998
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
3-methoxy-4-(methoxymethoxy)-1-methyl-7-nitroquinolin-2-one
CID 23300226
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
7-fluoro-3-[2-(4-fluorophenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
CID 163995259
3-hydroxy-4-methoxy-1-methyl-7-nitroquinolin-2-one
CID 23300518
1-[2-(4-fluorophenyl)ethyl]-2-methyl-5-(3-nitrophenyl)pyrrole-3-carboxamide
CID 3863533
2-[3-(diethylamino)propyl]-1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-one
CID 110188830
(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-1-methyl-2,4-dioxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 58620083
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
3-(2-aminoethyl)-1-methyl-7-(trifluoromethyl)quinazoline-2,4-dione
CID 117262969

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione (CID 21027522) is 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione is Cn1c(=O)n(CCc2ccc(F)cc2)c(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione?
The InChIKey is PKFZOYAPKJEOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4/c1-19-15-10-13(21(24)25)6-7-14(15)16(22)20(17(19)23)9-8-11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione?
3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione has a molecular weight of 343.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-1-methyl-7-nitroquinazoline-2,4-dione is sourced from PubChem (CID 21027522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).