4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene

C14H7ClFNOS — CID 90062058

IUPAC4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
SMILESFc1cccc2c3c(sc12)COc1ccc(Cl)nc1-3
InChIInChI=1S/C14H7ClFNOS/c15-11-5-4-9-13(17-11)12-7-2-1-3-8(16)14(7)19-10(12)6-18-9/h1-5H,6H2
InChIKeyHNFUWGHRZJQMES-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.65
Rot. Bonds

About 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene

4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene (PubChem CID 90062058) has the molecular formula C14H7ClFNOS and a molecular weight of 291.73 g/mol. Its IUPAC name is 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene.

Molecular Properties

Compound Name4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
PubChem CID90062058
Molecular FormulaC14H7ClFNOS
Molecular Weight291.73 g/mol
Exact Mass290.99
IUPAC Name4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene
SMILESFc1cccc2c3c(sc12)COc1ccc(Cl)nc1-3
InChIInChI=1S/C14H7ClFNOS/c15-11-5-4-9-13(17-11)12-7-2-1-3-8(16)14(7)19-10(12)6-18-9/h1-5H,6H2
InChIKeyHNFUWGHRZJQMES-UHFFFAOYSA-N
XLogP4.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The IUPAC name of 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene (CID 90062058) is 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene.
What is the SMILES notation for 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The canonical SMILES for 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene is Fc1cccc2c3c(sc12)COc1ccc(Cl)nc1-3.
What is the InChIKey of 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
The InChIKey is HNFUWGHRZJQMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFNOS/c15-11-5-4-9-13(17-11)12-7-2-1-3-8(16)14(7)19-10(12)6-18-9/h1-5H,6H2.
What are the key properties of 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene?
4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene has a molecular weight of 291.73 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-13-fluoro-8-oxa-11-thia-3-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene is sourced from PubChem (CID 90062058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).