13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene

C15H14ClN3OS — CID 919208

IUPAC13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
SMILESCc1nc2sc3c(Cl)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C15H14ClN3OS/c1-7-9-5-20-15(2,3)4-8(9)10-11-12(21-14(10)19-7)13(16)18-6-17-11/h6H,4-5H2,1-3H3
InChIKeyJRSOUGYCIATRRD-UHFFFAOYSA-N
MW319.82 g/mol
LogP4.05
Rot. Bonds

About 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene

13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene (PubChem CID 919208) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene.

Molecular Properties

Compound Name13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
PubChem CID919208
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene
SMILESCc1nc2sc3c(Cl)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C15H14ClN3OS/c1-7-9-5-20-15(2,3)4-8(9)10-11-12(21-14(10)19-7)13(16)18-6-17-11/h6H,4-5H2,1-3H3
InChIKeyJRSOUGYCIATRRD-UHFFFAOYSA-N
XLogP4.05
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The IUPAC name of 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene (CID 919208) is 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene.
What is the SMILES notation for 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The canonical SMILES for 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene is Cc1nc2sc3c(Cl)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
The InChIKey is JRSOUGYCIATRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-7-9-5-20-15(2,3)4-8(9)10-11-12(21-14(10)19-7)13(16)18-6-17-11/h6H,4-5H2,1-3H3.
What are the key properties of 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene?
13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene has a molecular weight of 319.82 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-4,4,8-trimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),13,15-hexaene is sourced from PubChem (CID 919208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).