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

C20H15FN2O3S — CID 67376167

IUPAC15-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
SMILESO=C1CCC(O)(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1
InChIInChI=1S/C20H15FN2O3S/c21-10-1-2-12-14(9-10)15-13(5-8-22-18(15)25)17-16(12)23-19(27-17)20(26)6-3-11(24)4-7-20/h1-2,5,8-9,26H,3-4,6-7H2,(H,22,25)
InChIKeyTXZRCZNUMHNFCU-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.76
Rot. Bonds1

About 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

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 (PubChem CID 67376167) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID67376167
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name15-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
SMILESO=C1CCC(O)(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1
InChIInChI=1S/C20H15FN2O3S/c21-10-1-2-12-14(9-10)15-13(5-8-22-18(15)25)17-16(12)23-19(27-17)20(26)6-3-11(24)4-7-20/h1-2,5,8-9,26H,3-4,6-7H2,(H,22,25)
InChIKeyTXZRCZNUMHNFCU-UHFFFAOYSA-N
XLogP3.76
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(O)(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1.
What is the InChIKey of 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?
The InChIKey is TXZRCZNUMHNFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c21-10-1-2-12-14(9-10)15-13(5-8-22-18(15)25)17-16(12)23-19(27-17)20(26)6-3-11(24)4-7-20/h1-2,5,8-9,26H,3-4,6-7H2,(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 382.42 g/mol, XLogP of 3.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67376167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).