4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine

C14H17N3OS — CID 658278

IUPAC4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine
SMILES[H]/N=c1/c2c3c(sc2nc2n1CCC2)COC(C)(C)C3
InChIInChI=1S/C14H17N3OS/c1-14(2)6-8-9(7-18-14)19-13-11(8)12(15)17-5-3-4-10(17)16-13/h15H,3-7H2,1-2H3/b15-12-
InChIKeyLBOAJIJRQPHVFH-QINSGFPZSA-N
MW275.38 g/mol
LogP2.37
Rot. Bonds

About 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine

4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine (PubChem CID 658278) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine.

Molecular Properties

Compound Name4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine
PubChem CID658278
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine
SMILES[H]/N=c1/c2c3c(sc2nc2n1CCC2)COC(C)(C)C3
InChIInChI=1S/C14H17N3OS/c1-14(2)6-8-9(7-18-14)19-13-11(8)12(15)17-5-3-4-10(17)16-13/h15H,3-7H2,1-2H3/b15-12-
InChIKeyLBOAJIJRQPHVFH-QINSGFPZSA-N
XLogP2.37
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine?
The IUPAC name of 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine (CID 658278) is 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine.
What is the SMILES notation for 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine?
The canonical SMILES for 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine is [H]/N=c1/c2c3c(sc2nc2n1CCC2)COC(C)(C)C3.
What is the InChIKey of 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine?
The InChIKey is LBOAJIJRQPHVFH-QINSGFPZSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-14(2)6-8-9(7-18-14)19-13-11(8)12(15)17-5-3-4-10(17)16-13/h15H,3-7H2,1-2H3/b15-12-.
What are the key properties of 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine?
4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine has a molecular weight of 275.38 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-oxa-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-imine is sourced from PubChem (CID 658278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).