(1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

C20H20N4O2S — CID 98312047

IUPAC(1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCc1nn(C)c(C)c1/C=c1\sc2n(c1=O)[C@H]1C[C@](C)(N=2)Oc2ccccc21
InChIInChI=1S/C20H20N4O2S/c1-11-14(12(2)23(4)22-11)9-17-18(25)24-15-10-20(3,21-19(24)27-17)26-16-8-6-5-7-13(15)16/h5-9,15H,10H2,1-4H3/b17-9-/t15-,20+/m0/s1
InChIKeyUCVPCYJBRDHFRD-DNYULNGXSA-N
MW380.47 g/mol
LogP1.81
Rot. Bonds1

About (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one

(1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (PubChem CID 98312047) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.

Molecular Properties

Compound Name(1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
PubChem CID98312047
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCc1nn(C)c(C)c1/C=c1\sc2n(c1=O)[C@H]1C[C@](C)(N=2)Oc2ccccc21
InChIInChI=1S/C20H20N4O2S/c1-11-14(12(2)23(4)22-11)9-17-18(25)24-15-10-20(3,21-19(24)27-17)26-16-8-6-5-7-13(15)16/h5-9,15H,10H2,1-4H3/b17-9-/t15-,20+/m0/s1
InChIKeyUCVPCYJBRDHFRD-DNYULNGXSA-N
XLogP1.81
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The IUPAC name of (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one (CID 98312047) is (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one.
What is the SMILES notation for (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The canonical SMILES for (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is Cc1nn(C)c(C)c1/C=c1\sc2n(c1=O)[C@H]1C[C@](C)(N=2)Oc2ccccc21.
What is the InChIKey of (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
The InChIKey is UCVPCYJBRDHFRD-DNYULNGXSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-11-14(12(2)23(4)22-11)9-17-18(25)24-15-10-20(3,21-19(24)27-17)26-16-8-6-5-7-13(15)16/h5-9,15H,10H2,1-4H3/b17-9-/t15-,20+/m0/s1.
What are the key properties of (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
(1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one has a molecular weight of 380.47 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13Z)-9-methyl-13-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one is sourced from PubChem (CID 98312047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).