13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C15H10FN5OS — CID 46886137

IUPAC13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C15H10FN5OS/c1-7-19-13(17)10-11-12(23-14(10)20-7)15(22)21(6-18-11)9-4-2-8(16)3-5-9/h2-6H,1H3,(H2,17,19,20)
InChIKeyQNIMPINSILUXLM-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.42
Rot. Bonds1

About 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 46886137) has the molecular formula C15H10FN5OS and a molecular weight of 327.34 g/mol. Its IUPAC name is 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID46886137
Molecular FormulaC15H10FN5OS
Molecular Weight327.34 g/mol
Exact Mass327.06
IUPAC Name13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C15H10FN5OS/c1-7-19-13(17)10-11-12(23-14(10)20-7)15(22)21(6-18-11)9-4-2-8(16)3-5-9/h2-6H,1H3,(H2,17,19,20)
InChIKeyQNIMPINSILUXLM-UHFFFAOYSA-N
XLogP2.42
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

Pmid20346665C24
CID 46866191
Pmid20346665C27
CID 46866192
5-(4-Bromophenyl)-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634170
5-(4-Chlorophenyl)-13-(dimethylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23634174
13-(Dimethylamino)-5-(4-methylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 57559287
2,5-dimethyl-4-(4-methylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4137406
(5-Amino-4-methyl-2-phenylthieno[2,3-d]pyrimidin-6-yl)(4-fluorophenyl)methanone
CID 2810737
2,5-dimethyl-4-piperidin-1-yl-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 4557525
3-Amino-6-(4-aminopiperidin-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 10246246
9-dimethylamino-3-(p-fluorophenyl)-3H-5-thia-1,3,6-triazafluoren-4-one
CID 11667270
3-(Methylamino)-11-(4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16117434
3-(Cyclopropylamino)-11-(4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaen-10-one
CID 16118817

Frequently Asked Questions

What is the IUPAC name of 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 46886137) is 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccc(F)cc3)cnc12.
What is the InChIKey of 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is QNIMPINSILUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5OS/c1-7-19-13(17)10-11-12(23-14(10)20-7)15(22)21(6-18-11)9-4-2-8(16)3-5-9/h2-6H,1H3,(H2,17,19,20).
What are the key properties of 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 327.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-5-(4-fluorophenyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 46886137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).