14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one

C19H20N4O2S — CID 118636236

IUPAC14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one
SMILESO=C1Nc2ccccc2OCCCCCCn2cc(cn2)-c2nc1cs2
InChIInChI=1S/C19H20N4O2S/c24-18-16-13-26-19(22-16)14-11-20-23(12-14)9-5-1-2-6-10-25-17-8-4-3-7-15(17)21-18/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,21,24)
InChIKeyBDACMZPJNUATHS-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.21
Rot. Bonds

About 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one

14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one (PubChem CID 118636236) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one.

Molecular Properties

Compound Name14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one
PubChem CID118636236
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one
SMILESO=C1Nc2ccccc2OCCCCCCn2cc(cn2)-c2nc1cs2
InChIInChI=1S/C19H20N4O2S/c24-18-16-13-26-19(22-16)14-11-20-23(12-14)9-5-1-2-6-10-25-17-8-4-3-7-15(17)21-18/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,21,24)
InChIKeyBDACMZPJNUATHS-UHFFFAOYSA-N
XLogP4.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one?
The IUPAC name of 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one (CID 118636236) is 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one.
What is the SMILES notation for 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one?
The canonical SMILES for 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one is O=C1Nc2ccccc2OCCCCCCn2cc(cn2)-c2nc1cs2.
What is the InChIKey of 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one?
The InChIKey is BDACMZPJNUATHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-18-16-13-26-19(22-16)14-11-20-23(12-14)9-5-1-2-6-10-25-17-8-4-3-7-15(17)21-18/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,21,24).
What are the key properties of 14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one?
14-oxa-3-thia-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one has a molecular weight of 368.46 g/mol, XLogP of 4.21, 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-7,21,22,25-tetrazatetracyclo[19.2.1.12,5.08,13]pentacosa-1(24),2(25),4,8,10,12,22-heptaen-6-one is sourced from PubChem (CID 118636236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).