7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

C20H18FN3O3S — CID 134044414

IUPAC7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2cc(C(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2c1=O
InChIInChI=1S/C20H18FN3O3S/c1-23-19(26)15-7-4-13(10-16(15)22-20(23)28)18(25)24-8-9-27-17(11-24)12-2-5-14(21)6-3-12/h2-7,10,17H,8-9,11H2,1H3,(H,22,28)
InChIKeyZRHCXCFNTGVJKD-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.95
Rot. Bonds2

About 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 134044414) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID134044414
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2cc(C(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2c1=O
InChIInChI=1S/C20H18FN3O3S/c1-23-19(26)15-7-4-13(10-16(15)22-20(23)28)18(25)24-8-9-27-17(11-24)12-2-5-14(21)6-3-12/h2-7,10,17H,8-9,11H2,1H3,(H,22,28)
InChIKeyZRHCXCFNTGVJKD-UHFFFAOYSA-N
XLogP2.95
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 47913292
(2,3-dimethyl-1H-indol-5-yl)-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 38372236
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
7-[2-(1-aminoethyl)morpholine-4-carbonyl]-3-(2-fluorophenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 167899209
3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 52537498
(4-ethylphenyl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 84545325
1-[5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2-methylphenyl]imidazolidin-2-one
CID 70761450
[(2R)-2-(4-bromophenyl)morpholin-4-yl]-(1H-indol-6-yl)methanone
CID 95215393
(4-fluorophenyl)-[2-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl]methanone
CID 42949392
N-[5-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2-methylphenyl]methanesulfonamide
CID 134044426
N-[3-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl]methanesulfonamide
CID 134044195
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 38374136

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 134044414) is 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cn1c(=S)[nH]c2cc(C(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2c1=O.
What is the InChIKey of 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZRHCXCFNTGVJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-23-19(26)15-7-4-13(10-16(15)22-20(23)28)18(25)24-8-9-27-17(11-24)12-2-5-14(21)6-3-12/h2-7,10,17H,8-9,11H2,1H3,(H,22,28).
What are the key properties of 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 399.45 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 134044414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).