3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one

C18H16FN3O5 — CID 41176512

IUPAC3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1C[C@H](O)COCc1ccccc1F
InChIInChI=1S/C18H16FN3O5/c19-16-4-2-1-3-12(16)9-27-10-14(23)8-21-11-20-17-6-5-13(22(25)26)7-15(17)18(21)24/h1-7,11,14,23H,8-10H2/t14-/m0/s1
InChIKeyWZSITULDQPNETQ-AWEZNQCLSA-N
MW373.34 g/mol
LogP2.02
Rot. Bonds7

About 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one

3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one (PubChem CID 41176512) has the molecular formula C18H16FN3O5 and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one
PubChem CID41176512
Molecular FormulaC18H16FN3O5
Molecular Weight373.34 g/mol
Exact Mass373.11
IUPAC Name3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1C[C@H](O)COCc1ccccc1F
InChIInChI=1S/C18H16FN3O5/c19-16-4-2-1-3-12(16)9-27-10-14(23)8-21-11-20-17-6-5-13(22(25)26)7-15(17)18(21)24/h1-7,11,14,23H,8-10H2/t14-/m0/s1
InChIKeyWZSITULDQPNETQ-AWEZNQCLSA-N
XLogP2.02
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 47053300
7-fluoro-3-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]quinazolin-4-one
CID 17419301
3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
3-[2-(2-fluorophenyl)sulfanylethyl]-6-nitroquinazolin-4-one
CID 7568940
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
1-(5,6-dimethylbenzimidazol-1-yl)-3-[(2-fluorophenyl)methoxy]propan-2-ol
CID 18087060
6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 25468608
N-(2-fluorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4826132
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 7568963

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one (CID 41176512) is 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1C[C@H](O)COCc1ccccc1F.
What is the InChIKey of 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one?
The InChIKey is WZSITULDQPNETQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16FN3O5/c19-16-4-2-1-3-12(16)9-27-10-14(23)8-21-11-20-17-6-5-13(22(25)26)7-15(17)18(21)24/h1-7,11,14,23H,8-10H2/t14-/m0/s1.
What are the key properties of 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one?
3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one has a molecular weight of 373.34 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 41176512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).