7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one

C17H15FN4O5 — CID 137261840

IUPAC7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCC(O)COc3ccc(F)cc3)c([N+](=O)[O-])cc12
InChIInChI=1S/C17H15FN4O5/c18-10-1-3-12(4-2-10)27-8-11(23)7-19-15-6-14-13(5-16(15)22(25)26)17(24)21-9-20-14/h1-6,9,11,19,23H,7-8H2,(H,20,21,24)
InChIKeyAPURUJCTXVQHLJ-UHFFFAOYSA-N
MW374.33 g/mol
LogP1.82
Rot. Bonds7

About 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one

7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one (PubChem CID 137261840) has the molecular formula C17H15FN4O5 and a molecular weight of 374.33 g/mol. Its IUPAC name is 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one
PubChem CID137261840
Molecular FormulaC17H15FN4O5
Molecular Weight374.33 g/mol
Exact Mass374.10
IUPAC Name7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(NCC(O)COc3ccc(F)cc3)c([N+](=O)[O-])cc12
InChIInChI=1S/C17H15FN4O5/c18-10-1-3-12(4-2-10)27-8-11(23)7-19-15-6-14-13(5-16(15)22(25)26)17(24)21-9-20-14/h1-6,9,11,19,23H,7-8H2,(H,20,21,24)
InChIKeyAPURUJCTXVQHLJ-UHFFFAOYSA-N
XLogP1.82
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
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'}

Analyze 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-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

6-nitro-7-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-3H-quinazolin-4-one
CID 137316824
7-[(2-amino-2-cyclopropylethyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136993660
1-(4-fluorophenoxy)-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
CID 133272703
7-[(2,2-difluoro-3-hydroxypropyl)amino]-6-nitro-3H-quinazolin-4-one
CID 136785570
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
1-(4-fluorophenoxy)-3-[(3-nitro-2-pyridinyl)amino]propan-2-ol
CID 47072410
7-[(4-chlorophenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289174
7-[(4-methylsulfanylphenyl)methylamino]-6-nitro-3H-quinazolin-4-one
CID 137261833
N-(6-nitro-4-oxo-3H-quinazolin-7-yl)acetamide
CID 135618491
N-(cyclopropylmethyl)-2-[(6-nitro-4-oxo-3H-quinazolin-7-yl)amino]acetamide
CID 137262167
7-[[4-(dimethylamino)phenyl]methylamino]-6-nitro-3H-quinazolin-4-one
CID 137289228
6-nitro-7-[3-[(1R)-1-phenylethoxy]propylamino]-3H-quinazolin-4-one
CID 136820401

Frequently Asked Questions

What is the IUPAC name of 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one (CID 137261840) is 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(NCC(O)COc3ccc(F)cc3)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one?
The InChIKey is APURUJCTXVQHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O5/c18-10-1-3-12(4-2-10)27-8-11(23)7-19-15-6-14-13(5-16(15)22(25)26)17(24)21-9-20-14/h1-6,9,11,19,23H,7-8H2,(H,20,21,24).
What are the key properties of 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one?
7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one has a molecular weight of 374.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137261840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).