15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one

C20H20FN3O2S — CID 58641602

IUPAC15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one
SMILESO=c1[nH]ccc2c3c(c4ccc(F)cc4c12)NC(SC1CCCCC1O)N3
InChIInChI=1S/C20H20FN3O2S/c21-10-5-6-11-13(9-10)16-12(7-8-22-19(16)26)18-17(11)23-20(24-18)27-15-4-2-1-3-14(15)25/h5-9,14-15,20,23-25H,1-4H2,(H,22,26)
InChIKeyPNEXJABTFMTPOX-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.98
Rot. Bonds2

About 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one

15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one (PubChem CID 58641602) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one.

Molecular Properties

Compound Name15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one
PubChem CID58641602
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one
SMILESO=c1[nH]ccc2c3c(c4ccc(F)cc4c12)NC(SC1CCCCC1O)N3
InChIInChI=1S/C20H20FN3O2S/c21-10-5-6-11-13(9-10)16-12(7-8-22-19(16)26)18-17(11)23-20(24-18)27-15-4-2-1-3-14(15)25/h5-9,14-15,20,23-25H,1-4H2,(H,22,26)
InChIKeyPNEXJABTFMTPOX-UHFFFAOYSA-N
XLogP3.98
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one with MolForge

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Related Compounds

CID 58641598
CID 58641598

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one?
The IUPAC name of 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one (CID 58641602) is 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one.
What is the SMILES notation for 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one?
The canonical SMILES for 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one is O=c1[nH]ccc2c3c(c4ccc(F)cc4c12)NC(SC1CCCCC1O)N3.
What is the InChIKey of 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one?
The InChIKey is PNEXJABTFMTPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-10-5-6-11-13(9-10)16-12(7-8-22-19(16)26)18-17(11)23-20(24-18)27-15-4-2-1-3-14(15)25/h5-9,14-15,20,23-25H,1-4H2,(H,22,26).
What are the key properties of 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one?
15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one has a molecular weight of 385.46 g/mol, XLogP of 3.98, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-(2-hydroxycyclohexyl)sulfanyl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),8,14,16-hexaen-11-one is sourced from PubChem (CID 58641602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).