4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

C20H17N3O2S — CID 135547750

IUPAC4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)[nH]cnc4c23)CO1
InChIInChI=1S/C20H17N3O2S/c1-20(2)8-12-13(9-25-20)15(11-6-4-3-5-7-11)23-19-14(12)16-17(26-19)18(24)22-10-21-16/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
InChIKeyZHMIKVUDJUXOHS-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.05
Rot. Bonds1

About 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one

4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (PubChem CID 135547750) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.

Molecular Properties

Compound Name4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
PubChem CID135547750
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)[nH]cnc4c23)CO1
InChIInChI=1S/C20H17N3O2S/c1-20(2)8-12-13(9-25-20)15(11-6-4-3-5-7-11)23-19-14(12)16-17(26-19)18(24)22-10-21-16/h3-7,10H,8-9H2,1-2H3,(H,21,22,24)
InChIKeyZHMIKVUDJUXOHS-UHFFFAOYSA-N
XLogP4.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one with MolForge

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Related Compounds

11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
CID 135654255
(4,4-dimethyl-8-phenyl-5-oxa-17-thia-9,13,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11,13,15-hexaen-12-yl)hydrazine
CID 23936168
8-(furan-2-yl)-4,4-dimethyl-13-(2-phenylethylsulfanyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 1414339
4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 2946743
8-phenyl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 136679884
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
4,4-dimethyl-13-phenylmethoxy-8-propan-2-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 23993870
N-[8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl]-N',N'-dimethylethane-1,2-diamine
CID 1386483
7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
CID 135416680
13-(4-ethylpiperazin-1-yl)-8-(furan-2-yl)-4,4-dimethyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 4545677
4,4,15-trimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 135402533
14-(2-methoxyphenyl)-4,4-dimethyl-8-piperidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 143487650

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The IUPAC name of 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one (CID 135547750) is 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one.
What is the SMILES notation for 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The canonical SMILES for 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)[nH]cnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
The InChIKey is ZHMIKVUDJUXOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-20(2)8-12-13(9-25-20)15(11-6-4-3-5-7-11)23-19-14(12)16-17(26-19)18(24)22-10-21-16/h3-7,10H,8-9H2,1-2H3,(H,21,22,24).
What are the key properties of 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one?
4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one has a molecular weight of 363.44 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one is sourced from PubChem (CID 135547750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).