14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one

C20H20N4O2S — CID 86300976

IUPAC14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one
SMILESO=C1Nc2ccccc2OCCCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C20H20N4O2S/c25-19-16-13-27-20(24-16)14-8-10-22-18(12-14)21-9-4-1-5-11-26-17-7-3-2-6-15(17)23-19/h2-3,6-8,10,12-13H,1,4-5,9,11H2,(H,21,22)(H,23,25)
InChIKeyIQYJLEUTKRHVLL-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.43
Rot. Bonds

About 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one

14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one (PubChem CID 86300976) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one.

Molecular Properties

Compound Name14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one
PubChem CID86300976
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one
SMILESO=C1Nc2ccccc2OCCCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C20H20N4O2S/c25-19-16-13-27-20(24-16)14-8-10-22-18(12-14)21-9-4-1-5-11-26-17-7-3-2-6-15(17)23-19/h2-3,6-8,10,12-13H,1,4-5,9,11H2,(H,21,22)(H,23,25)
InChIKeyIQYJLEUTKRHVLL-UHFFFAOYSA-N
XLogP4.43
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one?
The IUPAC name of 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one (CID 86300976) is 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one.
What is the SMILES notation for 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one?
The canonical SMILES for 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one is O=C1Nc2ccccc2OCCCCCNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one?
The InChIKey is IQYJLEUTKRHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-19-16-13-27-20(24-16)14-8-10-22-18(12-14)21-9-4-1-5-11-26-17-7-3-2-6-15(17)23-19/h2-3,6-8,10,12-13H,1,4-5,9,11H2,(H,21,22)(H,23,25).
What are the key properties of 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one?
14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one has a molecular weight of 380.47 g/mol, XLogP of 4.43, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,21,23-octaen-6-one is sourced from PubChem (CID 86300976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).