15-fluoro-4-(3-hydroxypentan-3-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

C19H17FN2O2S — CID 67376270

IUPAC15-fluoro-4-(3-hydroxypentan-3-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
SMILESCCC(O)(CC)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C19H17FN2O2S/c1-3-19(24,4-2)18-22-15-11-6-5-10(20)9-13(11)14-12(16(15)25-18)7-8-21-17(14)23/h5-9,24H,3-4H2,1-2H3,(H,21,23)
InChIKeyHHZAMQBGOHECFD-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.44
Rot. Bonds3

About 15-fluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 67376270) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is 15-fluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 CID67376270
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Name15-fluoro-4-(3-hydroxypentan-3-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
SMILESCCC(O)(CC)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1
InChIInChI=1S/C19H17FN2O2S/c1-3-19(24,4-2)18-22-15-11-6-5-10(20)9-13(11)14-12(16(15)25-18)7-8-21-17(14)23/h5-9,24H,3-4H2,1-2H3,(H,21,23)
InChIKeyHHZAMQBGOHECFD-UHFFFAOYSA-N
XLogP4.44
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-fluoro-4-(3-hydroxypentan-3-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 67376270) is 15-fluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 CCC(O)(CC)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2s1.
What is the InChIKey of 15-fluoro-4-(3-hydroxypentan-3-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 HHZAMQBGOHECFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c1-3-19(24,4-2)18-22-15-11-6-5-10(20)9-13(11)14-12(16(15)25-18)7-8-21-17(14)23/h5-9,24H,3-4H2,1-2H3,(H,21,23).
What are the key properties of 15-fluoro-4-(3-hydroxypentan-3-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-(3-hydroxypentan-3-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 356.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-(3-hydroxypentan-3-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 67376270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).