3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one

C26H21FN4O5S — CID 46362264

IUPAC3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1)N1CCOCC1
InChIInChI=1S/C26H21FN4O5S/c27-19-5-7-20(8-6-19)30-25(33)22-9-4-18(24(32)29-10-12-36-13-11-29)15-23(22)28-26(30)37-16-17-2-1-3-21(14-17)31(34)35/h1-9,14-15H,10-13,16H2
InChIKeyRPFFRKDMCGKZRC-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.20
Rot. Bonds6

About 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one

3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 46362264) has the molecular formula C26H21FN4O5S and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
PubChem CID46362264
Molecular FormulaC26H21FN4O5S
Molecular Weight520.54 g/mol
Exact Mass520.12
IUPAC Name3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1)N1CCOCC1
InChIInChI=1S/C26H21FN4O5S/c27-19-5-7-20(8-6-19)30-25(33)22-9-4-18(24(32)29-10-12-36-13-11-29)15-23(22)28-26(30)37-16-17-2-1-3-21(14-17)31(34)35/h1-9,14-15H,10-13,16H2
InChIKeyRPFFRKDMCGKZRC-UHFFFAOYSA-N
XLogP4.20
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.20
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'}

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Related Compounds

3-(4-fluorophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362224
2-[(3-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362515
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362268
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
3-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(piperidine-1-carbonyl)quinazolin-4-one
CID 46362241
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
2-[(3-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362289
2-[(2-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362514
3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362370
3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 3479065
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one (CID 46362264) is 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one is O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1)N1CCOCC1.
What is the InChIKey of 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is RPFFRKDMCGKZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O5S/c27-19-5-7-20(8-6-19)30-25(33)22-9-4-18(24(32)29-10-12-36-13-11-29)15-23(22)28-26(30)37-16-17-2-1-3-21(14-17)31(34)35/h1-9,14-15H,10-13,16H2.
What are the key properties of 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one?
3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 520.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7-(morpholine-4-carbonyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46362264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).