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

C22H21N3O2S — CID 3716648

IUPAC14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-13-23-18-16-9-15-12-27-22(2,3)10-17(15)24-20(16)28-19(18)21(26)25(13)11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
InChIKeyCEIOZDWPIWXFJJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.21
Rot. Bonds2

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

14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 3716648) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID3716648
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H21N3O2S/c1-13-23-18-16-9-15-12-27-22(2,3)10-17(15)24-20(16)28-19(18)21(26)25(13)11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
InChIKeyCEIOZDWPIWXFJJ-UHFFFAOYSA-N
XLogP4.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 3716648) is 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1Cc1ccccc1.
What is the InChIKey of 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is CEIOZDWPIWXFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-23-18-16-9-15-12-27-22(2,3)10-17(15)24-20(16)28-19(18)21(26)25(13)11-14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3.
What are the key properties of 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 391.50 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-benzyl-5,5,13-trimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 3716648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).