2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone

C22H19N3O3S — CID 1390988

IUPAC2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone
SMILESCC1(C)Cc2nc3sc4c(OCC(=O)c5ccccc5)ncnc4c3cc2CO1
InChIInChI=1S/C22H19N3O3S/c1-22(2)9-16-14(10-28-22)8-15-18-19(29-21(15)25-16)20(24-12-23-18)27-11-17(26)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
InChIKeyUZFWLQILOJCLSR-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.35
Rot. Bonds4

About 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone

2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone (PubChem CID 1390988) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone
PubChem CID1390988
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone
SMILESCC1(C)Cc2nc3sc4c(OCC(=O)c5ccccc5)ncnc4c3cc2CO1
InChIInChI=1S/C22H19N3O3S/c1-22(2)9-16-14(10-28-22)8-15-18-19(29-21(15)25-16)20(24-12-23-18)27-11-17(26)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
InChIKeyUZFWLQILOJCLSR-UHFFFAOYSA-N
XLogP4.35
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone with MolForge

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Related Compounds

5,5-dimethyl-N-[(2R)-1-phenylpropan-2-yl]-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 1214027
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-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 4689100
15-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-5,5-dimethyl-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 7441184
(5S)-14-benzyl-5-ethyl-5-methyl-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 39341115
14-benzyl-5-ethyl-5-methyl-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 42655022
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
5,5,13-trimethyl-N,N-dipropyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-amine
CID 3142715
6-acetamido-12,12-dimethyl-N-(4-phenylbutan-2-yl)-11-oxa-4-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-5-carboxamide
CID 4240456
3-(5,5-dimethyl-15-oxo-13-propyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl)propyl-dimethylazanium
CID 7005313
14-benzyl-5,5-dimethyl-6,17-dithia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 2972573
(5S)-14-[(2,4-dichlorophenyl)methyl]-5-ethyl-5-methyl-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 39335495
2-[(5S)-5-ethyl-5-methyl-15-oxo-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-14-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 39314841

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone?
The IUPAC name of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone (CID 1390988) is 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone.
What is the SMILES notation for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone?
The canonical SMILES for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone is CC1(C)Cc2nc3sc4c(OCC(=O)c5ccccc5)ncnc4c3cc2CO1.
What is the InChIKey of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone?
The InChIKey is UZFWLQILOJCLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-22(2)9-16-14(10-28-22)8-15-18-19(29-21(15)25-16)20(24-12-23-18)27-11-17(26)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone?
2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone has a molecular weight of 405.48 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11,13,15-hexaen-15-yl)oxy]-1-phenylethanone is sourced from PubChem (CID 1390988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).