17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

C18H13FN2OS — CID 86294695

IUPAC17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESO=C1c2cc(F)ccc2SC2c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C18H13FN2OS/c19-10-5-6-15-13(9-10)17(22)21-8-7-12-11-3-1-2-4-14(11)20-16(12)18(21)23-15/h1-6,9,18,20H,7-8H2
InChIKeySFNHCGFQHSIASA-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.11
Rot. Bonds

About 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one

17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (PubChem CID 86294695) has the molecular formula C18H13FN2OS and a molecular weight of 324.38 g/mol. Its IUPAC name is 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
PubChem CID86294695
Molecular FormulaC18H13FN2OS
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC Name17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
SMILESO=C1c2cc(F)ccc2SC2c3[nH]c4ccccc4c3CCN12
InChIInChI=1S/C18H13FN2OS/c19-10-5-6-15-13(9-10)17(22)21-8-7-12-11-3-1-2-4-14(11)20-16(12)18(21)23-15/h1-6,9,18,20H,7-8H2
InChIKeySFNHCGFQHSIASA-UHFFFAOYSA-N
XLogP4.11
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one with MolForge

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Related Compounds

17,19-diiodo-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 122185177
21-(4-chlorophenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356450
4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 10313734
18-(dipropylamino)-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 86293922
21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171457813
21-but-2-ynyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171457808
16-fluoro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967934
21-(4-methylphenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356147
7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
CID 141497225
1-ethyl-6,7,12,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-4-one
CID 135086287
15-methyl-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-14-one
CID 155810534
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493

Frequently Asked Questions

What is the IUPAC name of 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The IUPAC name of 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one (CID 86294695) is 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The canonical SMILES for 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is O=C1c2cc(F)ccc2SC2c3[nH]c4ccccc4c3CCN12.
What is the InChIKey of 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
The InChIKey is SFNHCGFQHSIASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS/c19-10-5-6-15-13(9-10)17(22)21-8-7-12-11-3-1-2-4-14(11)20-16(12)18(21)23-15/h1-6,9,18,20H,7-8H2.
What are the key properties of 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one?
17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one has a molecular weight of 324.38 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-21-thia-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 86294695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).