(9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one

C18H22N4O2S — CID 118636241

IUPAC(9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one
SMILESO=C1NC[C@H]2CC[C@@H](C2)OCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C18H22N4O2S/c23-17-15-11-25-18(22-15)13-4-6-20-16(9-13)19-5-1-7-24-14-3-2-12(8-14)10-21-17/h4,6,9,11-12,14H,1-3,5,7-8,10H2,(H,19,20)(H,21,23)/t12-,14-/m0/s1
InChIKeyISIWLWJOIXDRGK-JSGCOSHPSA-N
MW358.47 g/mol
LogP2.94
Rot. Bonds

About (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one

(9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one (PubChem CID 118636241) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one.

Molecular Properties

Compound Name(9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one
PubChem CID118636241
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one
SMILESO=C1NC[C@H]2CC[C@@H](C2)OCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C18H22N4O2S/c23-17-15-11-25-18(22-15)13-4-6-20-16(9-13)19-5-1-7-24-14-3-2-12(8-14)10-21-17/h4,6,9,11-12,14H,1-3,5,7-8,10H2,(H,19,20)(H,21,23)/t12-,14-/m0/s1
InChIKeyISIWLWJOIXDRGK-JSGCOSHPSA-N
XLogP2.94
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one?
The IUPAC name of (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one (CID 118636241) is (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one.
What is the SMILES notation for (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one?
The canonical SMILES for (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one is O=C1NC[C@H]2CC[C@@H](C2)OCCCNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one?
The InChIKey is ISIWLWJOIXDRGK-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-17-15-11-25-18(22-15)13-4-6-20-16(9-13)19-5-1-7-24-14-3-2-12(8-14)10-21-17/h4,6,9,11-12,14H,1-3,5,7-8,10H2,(H,19,20)(H,21,23)/t12-,14-/m0/s1.
What are the key properties of (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one?
(9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one has a molecular weight of 358.47 g/mol, XLogP of 2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-13-oxa-3-thia-7,17,19,24-tetrazatetracyclo[16.3.1.12,5.19,12]tetracosa-1(22),2(24),4,18,20-pentaen-6-one is sourced from PubChem (CID 118636241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).