3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one

C27H24FN3O4S — CID 3374219

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
SMILESO=c1c2cc(N3CCOCC3)ccc2nc(SCc2cccc(F)c2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H24FN3O4S/c28-20-3-1-2-19(12-20)16-36-27-29-23-6-5-21(30-8-10-33-11-9-30)14-22(23)26(32)31(27)15-18-4-7-24-25(13-18)35-17-34-24/h1-7,12-14H,8-11,15-17H2
InChIKeyCLFOGCFDHMHGSH-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.44
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one (PubChem CID 3374219) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
PubChem CID3374219
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
SMILESO=c1c2cc(N3CCOCC3)ccc2nc(SCc2cccc(F)c2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H24FN3O4S/c28-20-3-1-2-19(12-20)16-36-27-29-23-6-5-21(30-8-10-33-11-9-30)14-22(23)26(32)31(27)15-18-4-7-24-25(13-18)35-17-34-24/h1-7,12-14H,8-11,15-17H2
InChIKeyCLFOGCFDHMHGSH-UHFFFAOYSA-N
XLogP4.44
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 4103886
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5096014
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 4550925
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3,5-difluorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 50928924
N-(1,3-benzodioxol-5-ylmethyl)-3-[6-[(3-fluorophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]propanamide
CID 4250056
3-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-4-one
CID 5198601
2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
CID 4299251
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
CID 5096012
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one (CID 3374219) is 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one is O=c1c2cc(N3CCOCC3)ccc2nc(SCc2cccc(F)c2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The InChIKey is CLFOGCFDHMHGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c28-20-3-1-2-19(12-20)16-36-27-29-23-6-5-21(30-8-10-33-11-9-30)14-22(23)26(32)31(27)15-18-4-7-24-25(13-18)35-17-34-24/h1-7,12-14H,8-11,15-17H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one has a molecular weight of 505.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 3374219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).