5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one

C23H23FN4OS — CID 102485023

IUPAC5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
SMILESCCCNc1nc2c(c(C)nc3sc4c(c32)CCCC4)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4OS/c1-3-12-25-23-27-20-18(22(29)28(23)15-10-8-14(24)9-11-15)13(2)26-21-19(20)16-6-4-5-7-17(16)30-21/h8-11H,3-7,12H2,1-2H3,(H,25,27)
InChIKeyUVTZECPHXAZERO-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.14
Rot. Bonds4

About 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one

5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one (PubChem CID 102485023) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
PubChem CID102485023
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
SMILESCCCNc1nc2c(c(C)nc3sc4c(c32)CCCC4)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN4OS/c1-3-12-25-23-27-20-18(22(29)28(23)15-10-8-14(24)9-11-15)13(2)26-21-19(20)16-6-4-5-7-17(16)30-21/h8-11H,3-7,12H2,1-2H3,(H,25,27)
InChIKeyUVTZECPHXAZERO-UHFFFAOYSA-N
XLogP5.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one with MolForge

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Related Compounds

8-methyl-5-phenyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45375892
5-(2-hydroxyethylamino)-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2027755
3-(4-methylphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767974
10-methyl-11-(4-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 583310
2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-propylacetamide
CID 7459601
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
CID 24829188
N-[1-(4-fluorophenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5142332
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5005322
3-(4-methylphenyl)-2-(2-methylpropylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3276165
N'-[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzohydrazide
CID 1212200
3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 66553994
N-(ethylcarbamoyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 4520100

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one?
The IUPAC name of 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one (CID 102485023) is 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one.
What is the SMILES notation for 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one?
The canonical SMILES for 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one is CCCNc1nc2c(c(C)nc3sc4c(c32)CCCC4)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one?
The InChIKey is UVTZECPHXAZERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c1-3-12-25-23-27-20-18(22(29)28(23)15-10-8-14(24)9-11-15)13(2)26-21-19(20)16-6-4-5-7-17(16)30-21/h8-11H,3-7,12H2,1-2H3,(H,25,27).
What are the key properties of 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one?
5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one has a molecular weight of 422.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-8-methyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one is sourced from PubChem (CID 102485023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).