15-fluoro-4-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

C19H16FN3OS — CID 11559426

IUPAC15-fluoro-4-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(N4CCCCC4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C19H16FN3OS/c20-11-4-5-12-14(10-11)15-13(6-7-21-18(15)24)17-16(12)22-19(25-17)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9H2,(H,21,24)
InChIKeyMLVWSKCGKQOLMQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.42
Rot. Bonds1

About 15-fluoro-4-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-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 11559426) has the molecular formula C19H16FN3OS and a molecular weight of 353.42 g/mol. Its IUPAC name is 15-fluoro-4-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-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 CID11559426
Molecular FormulaC19H16FN3OS
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC Name15-fluoro-4-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(N4CCCCC4)nc3c3ccc(F)cc3c12
InChIInChI=1S/C19H16FN3OS/c20-11-4-5-12-14(10-11)15-13(6-7-21-18(15)24)17-16(12)22-19(25-17)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9H2,(H,21,24)
InChIKeyMLVWSKCGKQOLMQ-UHFFFAOYSA-N
XLogP4.42
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 15-fluoro-4-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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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-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-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 11559426) is 15-fluoro-4-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-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-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(N4CCCCC4)nc3c3ccc(F)cc3c12.
What is the InChIKey of 15-fluoro-4-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 MLVWSKCGKQOLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3OS/c20-11-4-5-12-14(10-11)15-13(6-7-21-18(15)24)17-16(12)22-19(25-17)23-8-2-1-3-9-23/h4-7,10H,1-3,8-9H2,(H,21,24).
What are the key properties of 15-fluoro-4-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-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 353.42 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-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 11559426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).