18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione

C20H18N4O4S — CID 158214898

IUPAC18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
SMILESO=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C20H18N4O4S/c25-16-4-2-8-27-9-10-28-17-11-13(5-7-21-17)20-24-15(12-29-20)19(26)23-14-3-1-6-22-18(14)16/h1,3,5-7,11-12H,2,4,8-10H2,(H,23,26)
InChIKeyGCNLBBJPZZWZFE-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.22
Rot. Bonds

About 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione

18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione (PubChem CID 158214898) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione.

Molecular Properties

Compound Name18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
PubChem CID158214898
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
SMILESO=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C20H18N4O4S/c25-16-4-2-8-27-9-10-28-17-11-13(5-7-21-17)20-24-15(12-29-20)19(26)23-14-3-1-6-22-18(14)16/h1,3,5-7,11-12H,2,4,8-10H2,(H,23,26)
InChIKeyGCNLBBJPZZWZFE-UHFFFAOYSA-N
XLogP3.22
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione with MolForge

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Related Compounds

tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate
CID 146910945
17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
CID 158395353
10-ethyl-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 118641121
10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 153256496
10-methyl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-methyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;11-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
CID 160780756
tert-butyl 4-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)piperidine-1-carboxylate
CID 118641185
17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 158417499
17-(oxane-4-carbonyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 153076252
tert-butyl 10-(oxan-4-yl)-6,13-dioxo-20-oxa-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-17-carboxylate
CID 118641198
acetyl chloride;17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 159768406
11-methyl-18,21-dioxa-5,8,11,12,15,23-hexazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 90431454
10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
CID 86299140

Frequently Asked Questions

What is the IUPAC name of 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The IUPAC name of 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione (CID 158214898) is 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione.
What is the SMILES notation for 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The canonical SMILES for 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione is O=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The InChIKey is GCNLBBJPZZWZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-16-4-2-8-27-9-10-28-17-11-13(5-7-21-17)20-24-15(12-29-20)19(26)23-14-3-1-6-22-18(14)16/h1,3,5-7,11-12H,2,4,8-10H2,(H,23,26).
What are the key properties of 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione has a molecular weight of 410.46 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione is sourced from PubChem (CID 158214898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).