14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one

C20H22N4O2S — CID 86299284

IUPAC14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one
SMILESO=C1Nc2ccccc2OCCCCCCCn2cc(cn2)-c2nc1cs2
InChIInChI=1S/C20H22N4O2S/c25-19-17-14-27-20(23-17)15-12-21-24(13-15)10-6-2-1-3-7-11-26-18-9-5-4-8-16(18)22-19/h4-5,8-9,12-14H,1-3,6-7,10-11H2,(H,22,25)
InChIKeyWAJICUXTGZWFLS-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.60
Rot. Bonds

About 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one

14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one (PubChem CID 86299284) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one.

Molecular Properties

Compound Name14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one
PubChem CID86299284
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one
SMILESO=C1Nc2ccccc2OCCCCCCCn2cc(cn2)-c2nc1cs2
InChIInChI=1S/C20H22N4O2S/c25-19-17-14-27-20(23-17)15-12-21-24(13-15)10-6-2-1-3-7-11-26-18-9-5-4-8-16(18)22-19/h4-5,8-9,12-14H,1-3,6-7,10-11H2,(H,22,25)
InChIKeyWAJICUXTGZWFLS-UHFFFAOYSA-N
XLogP4.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one?
The IUPAC name of 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one (CID 86299284) is 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one.
What is the SMILES notation for 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one?
The canonical SMILES for 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one is O=C1Nc2ccccc2OCCCCCCCn2cc(cn2)-c2nc1cs2.
What is the InChIKey of 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one?
The InChIKey is WAJICUXTGZWFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-19-17-14-27-20(23-17)15-12-21-24(13-15)10-6-2-1-3-7-11-26-18-9-5-4-8-16(18)22-19/h4-5,8-9,12-14H,1-3,6-7,10-11H2,(H,22,25).
What are the key properties of 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one?
14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one has a molecular weight of 382.49 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxa-3-thia-7,22,23,26-tetrazatetracyclo[20.2.1.12,5.08,13]hexacosa-1(25),2(26),4,8,10,12,23-heptaen-6-one is sourced from PubChem (CID 86299284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).