15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

C20H18FN3O2S — CID 68593082

IUPAC15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3sc(N4CCC(CO)CC4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H18FN3O2S/c21-12-1-2-13-15(9-12)16-14(3-6-22-19(16)26)18-17(13)23-20(27-18)24-7-4-11(10-25)5-8-24/h1-3,6,9,11,25H,4-5,7-8,10H2,(H,22,26)
InChIKeyWHNQMSKVVZODQZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.64
Rot. Bonds2

About 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one

15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (PubChem CID 68593082) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
PubChem CID68593082
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3sc(N4CCC(CO)CC4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C20H18FN3O2S/c21-12-1-2-13-15(9-12)16-14(3-6-22-19(16)26)18-17(13)23-20(27-18)24-7-4-11(10-25)5-8-24/h1-3,6,9,11,25H,4-5,7-8,10H2,(H,22,26)
InChIKeyWHNQMSKVVZODQZ-UHFFFAOYSA-N
XLogP3.64
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one with MolForge

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Related Compounds

1-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperidine-4-carboxylic acid
CID 67376510
15-fluoro-4-(4-oxopiperidin-1-yl)-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67377168
15-fluoro-4-(3-hydroxypiperidin-1-yl)-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67376725
methyl 4-(15-fluoro-11-oxo-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-4-yl)piperazine-1-carboxylate
CID 67376020
15-fluoro-4-[4-hydroxy-4-(methylaminomethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67356541
15-fluoro-4-(4-hydroxypiperidin-1-yl)-5-oxa-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67377307
15-fluoro-4-(1-hydroxy-4-oxocyclohexyl)-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 67376167
15-fluoro-4-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 87509301
[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]methanol
CID 121417659
15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 22574188
N-(4-fluorophenyl)-N-[[2-[4-(hydroxymethyl)piperidin-1-yl]-1,3-thiazol-4-yl]methyl]acetamide
CID 59542751
4-tert-butyl-15-fluoro-3-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;4-tert-butyl-15-fluoro-5-methyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one
CID 157238233

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one (CID 68593082) is 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3sc(N4CCC(CO)CC4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
The InChIKey is WHNQMSKVVZODQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c21-12-1-2-13-15(9-12)16-14(3-6-22-19(16)26)18-17(13)23-20(27-18)24-7-4-11(10-25)5-8-24/h1-3,6,9,11,25H,4-5,7-8,10H2,(H,22,26).
What are the key properties of 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one?
15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one has a molecular weight of 383.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]-5-thia-3,10-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 68593082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).