17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one

C19H10FNOS — CID 163361949

IUPAC17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one
SMILESO=c1c2cc(F)ccc2n2c3c(cccc13)Sc1ccccc1-2
InChIInChI=1S/C19H10FNOS/c20-11-8-9-14-13(10-11)19(22)12-4-3-7-17-18(12)21(14)15-5-1-2-6-16(15)23-17/h1-10H
InChIKeyJZEFJQXOTFOMIT-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.75
Rot. Bonds

About 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one

17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one (PubChem CID 163361949) has the molecular formula C19H10FNOS and a molecular weight of 319.36 g/mol. Its IUPAC name is 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one.

Molecular Properties

Compound Name17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one
PubChem CID163361949
Molecular FormulaC19H10FNOS
Molecular Weight319.36 g/mol
Exact Mass319.05
IUPAC Name17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one
SMILESO=c1c2cc(F)ccc2n2c3c(cccc13)Sc1ccccc1-2
InChIInChI=1S/C19H10FNOS/c20-11-8-9-14-13(10-11)19(22)12-4-3-7-17-18(12)21(14)15-5-1-2-6-16(15)23-17/h1-10H
InChIKeyJZEFJQXOTFOMIT-UHFFFAOYSA-N
XLogP4.75
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one?
The IUPAC name of 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one (CID 163361949) is 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one.
What is the SMILES notation for 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one?
The canonical SMILES for 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one is O=c1c2cc(F)ccc2n2c3c(cccc13)Sc1ccccc1-2.
What is the InChIKey of 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one?
The InChIKey is JZEFJQXOTFOMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10FNOS/c20-11-8-9-14-13(10-11)19(22)12-4-3-7-17-18(12)21(14)15-5-1-2-6-16(15)23-17/h1-10H.
What are the key properties of 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one?
17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one has a molecular weight of 319.36 g/mol, XLogP of 4.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-fluoro-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-14-one is sourced from PubChem (CID 163361949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).