12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

C20H21N3O2S — CID 1359220

IUPAC12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCN4Cc2ccccc2)CO1
InChIInChI=1S/C20H21N3O2S/c1-20(2)10-14-15(12-25-20)26-17-16(14)18(24)23-9-8-22(19(23)21-17)11-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyJRIKIFJIILDTSX-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.33
Rot. Bonds2

About 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (PubChem CID 1359220) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.

Molecular Properties

Compound Name12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
PubChem CID1359220
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESCC1(C)Cc2c(sc3nc4n(c(=O)c23)CCN4Cc2ccccc2)CO1
InChIInChI=1S/C20H21N3O2S/c1-20(2)10-14-15(12-25-20)26-17-16(14)18(24)23-9-8-22(19(23)21-17)11-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyJRIKIFJIILDTSX-UHFFFAOYSA-N
XLogP3.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one with MolForge

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Related Compounds

4-benzyl-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1022841
4-amino-12,12-dimethyl-5-(2-phenylethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1260609
2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetonitrile
CID 3255801
N-(12,12-dimethyl-3-oxo-5-propyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-2-phenylacetamide
CID 2040988
ethyl (1Z)-N-(5-benzyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate
CID 6040328
N-methyl-N-phenyl-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 1417620
12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1153948
N-[(2S)-4-phenylbutan-2-yl]-2-[(4,12,12-trimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetamide
CID 1387758
12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2910265
5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4907216
2-[(4-ethyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetate
CID 7458262
5-hydrazinyl-12,12-dimethyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4517374

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The IUPAC name of 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (CID 1359220) is 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.
What is the SMILES notation for 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The canonical SMILES for 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is CC1(C)Cc2c(sc3nc4n(c(=O)c23)CCN4Cc2ccccc2)CO1.
What is the InChIKey of 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The InChIKey is JRIKIFJIILDTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20(2)10-14-15(12-25-20)26-17-16(14)18(24)23-9-8-22(19(23)21-17)11-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3.
What are the key properties of 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one has a molecular weight of 367.47 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4,4-dimethyl-5-oxa-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is sourced from PubChem (CID 1359220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).