5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

C22H21N3O2S — CID 1214029

IUPAC5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
InChIInChI=1S/C22H21N3O2S/c1-13-23-18-16-9-15-12-27-22(2,3)10-17(15)25-21(16)28-19(18)20(24-13)26-11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
InChIKeyFTVUNPXZBQPQSZ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.98
Rot. Bonds3

About 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene

5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (PubChem CID 1214029) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.

Molecular Properties

Compound Name5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
PubChem CID1214029
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4
InChIInChI=1S/C22H21N3O2S/c1-13-23-18-16-9-15-12-27-22(2,3)10-17(15)25-21(16)28-19(18)20(24-13)26-11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
InChIKeyFTVUNPXZBQPQSZ-UHFFFAOYSA-N
XLogP4.98
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The IUPAC name of 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene (CID 1214029) is 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene.
What is the SMILES notation for 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The canonical SMILES for 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is Cc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4.
What is the InChIKey of 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
The InChIKey is FTVUNPXZBQPQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-23-18-16-9-15-12-27-22(2,3)10-17(15)25-21(16)28-19(18)20(24-13)26-11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3.
What are the key properties of 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene?
5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene has a molecular weight of 391.50 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,13-trimethyl-15-phenylmethoxy-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaene is sourced from PubChem (CID 1214029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).