ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate

C18H12FNO3S2 — CID 69370219

IUPACethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate
SMILESCCOC(=O)Oc1nc2c(s1)-c1ccccc1Sc1ccc(F)cc1-2
InChIInChI=1S/C18H12FNO3S2/c1-2-22-18(21)23-17-20-15-12-9-10(19)7-8-14(12)24-13-6-4-3-5-11(13)16(15)25-17/h3-9H,2H2,1H3
InChIKeyLNOWUTCBHDPXPZ-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.62
Rot. Bonds2

About ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate

ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate (PubChem CID 69370219) has the molecular formula C18H12FNO3S2 and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate.

Molecular Properties

Compound Nameethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate
PubChem CID69370219
Molecular FormulaC18H12FNO3S2
Molecular Weight373.43 g/mol
Exact Mass373.02
IUPAC Nameethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate
SMILESCCOC(=O)Oc1nc2c(s1)-c1ccccc1Sc1ccc(F)cc1-2
InChIInChI=1S/C18H12FNO3S2/c1-2-22-18(21)23-17-20-15-12-9-10(19)7-8-14(12)24-13-6-4-3-5-11(13)16(15)25-17/h3-9H,2H2,1H3
InChIKeyLNOWUTCBHDPXPZ-UHFFFAOYSA-N
XLogP5.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [10-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl] carbonate
CID 69370673
9-fluoro-4-pyridin-4-yl-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaene
CID 11417146
ethyl 2-methylthieno[2,3-d][1]benzothiepine-5-carboxylate
CID 134845997
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
ethyl 2-(5-fluoro-2-methylphenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526244
(6-chloro-5-fluoro-2-methylpyrimidin-4-yl) ethyl carbonate
CID 23177802
potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate
CID 134121231
magnesium;2-(2-ethoxycarbonyloxyphenyl)phenolate;chloride
CID 140712283
ethyl 2-amino-4-(5-fluoro-2-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90477373
ethyl 2-amino-5-(3-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 133062647
ethyl 5-(2-chlorophenyl)-2-methyl-1,3-thiazole-4-carboxylate
CID 22437391
[2-(6-cyano-2-fluoro-3-hydroxy-4-propylphenyl)phenyl] ethyl carbonate
CID 50908021

Frequently Asked Questions

What is the IUPAC name of ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate?
The IUPAC name of ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate (CID 69370219) is ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate.
What is the SMILES notation for ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate?
The canonical SMILES for ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate is CCOC(=O)Oc1nc2c(s1)-c1ccccc1Sc1ccc(F)cc1-2.
What is the InChIKey of ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate?
The InChIKey is LNOWUTCBHDPXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO3S2/c1-2-22-18(21)23-17-20-15-12-9-10(19)7-8-14(12)24-13-6-4-3-5-11(13)16(15)25-17/h3-9H,2H2,1H3.
What are the key properties of ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate?
ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate has a molecular weight of 373.43 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9-fluoro-3,13-dithia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-4-yl) carbonate is sourced from PubChem (CID 69370219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).