15-fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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

C23H22FN3O3S — CID 67356235

IUPAC15-fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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
SMILESCC(C)C(=O)N1CCC(O)(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1
InChIInChI=1S/C23H22FN3O3S/c1-12(2)21(29)27-9-6-23(30,7-10-27)22-26-18-14-4-3-13(24)11-16(14)17-15(19(18)31-22)5-8-25-20(17)28/h3-5,8,11-12,30H,6-7,9-10H2,1-2H3,(H,25,28)
InChIKeyOOVDITFVNVRCOP-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.90
Rot. Bonds2

About 15-fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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-hydroxy-1-(2-methylpropanoyl)piperidin-4-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 67356235) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 15-fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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-hydroxy-1-(2-methylpropanoyl)piperidin-4-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 CID67356235
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name15-fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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
SMILESCC(C)C(=O)N1CCC(O)(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1
InChIInChI=1S/C23H22FN3O3S/c1-12(2)21(29)27-9-6-23(30,7-10-27)22-26-18-14-4-3-13(24)11-16(14)17-15(19(18)31-22)5-8-25-20(17)28/h3-5,8,11-12,30H,6-7,9-10H2,1-2H3,(H,25,28)
InChIKeyOOVDITFVNVRCOP-UHFFFAOYSA-N
XLogP3.90
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.90
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-hydroxy-1-(2-methylpropanoyl)piperidin-4-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-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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-hydroxy-1-(2-methylpropanoyl)piperidin-4-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 67356235) is 15-fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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-hydroxy-1-(2-methylpropanoyl)piperidin-4-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-hydroxy-1-(2-methylpropanoyl)piperidin-4-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 CC(C)C(=O)N1CCC(O)(c2nc3c4ccc(F)cc4c4c(=O)[nH]ccc4c3s2)CC1.
What is the InChIKey of 15-fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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 OOVDITFVNVRCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-12(2)21(29)27-9-6-23(30,7-10-27)22-26-18-14-4-3-13(24)11-16(14)17-15(19(18)31-22)5-8-25-20(17)28/h3-5,8,11-12,30H,6-7,9-10H2,1-2H3,(H,25,28).
What are the key properties of 15-fluoro-4-[4-hydroxy-1-(2-methylpropanoyl)piperidin-4-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-hydroxy-1-(2-methylpropanoyl)piperidin-4-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 439.51 g/mol, XLogP of 3.90, 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-hydroxy-1-(2-methylpropanoyl)piperidin-4-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 67356235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).