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

C18H16N4O2S — CID 98312097

IUPAC(1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCn1nccc1/C=c1\sc2n(c1=O)[C@@H]1C[C@@](C)(N=2)Oc2ccccc21
InChIInChI=1S/C18H16N4O2S/c1-18-10-13(12-5-3-4-6-14(12)24-18)22-16(23)15(25-17(22)20-18)9-11-7-8-19-21(11)2/h3-9,13H,10H2,1-2H3/b15-9-/t13-,18+/m1/s1
InChIKeyZSFIWBDBJOVWJB-SIWIHRPGSA-N
MW352.42 g/mol
LogP1.19
Rot. Bonds1

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

(1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 98312097) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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(1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 CID98312097
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name(1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
SMILESCn1nccc1/C=c1\sc2n(c1=O)[C@@H]1C[C@@](C)(N=2)Oc2ccccc21
InChIInChI=1S/C18H16N4O2S/c1-18-10-13(12-5-3-4-6-14(12)24-18)22-16(23)15(25-17(22)20-18)9-11-7-8-19-21(11)2/h3-9,13H,10H2,1-2H3/b15-9-/t13-,18+/m1/s1
InChIKeyZSFIWBDBJOVWJB-SIWIHRPGSA-N
XLogP1.19
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 98312097) is (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 Cn1nccc1/C=c1\sc2n(c1=O)[C@@H]1C[C@@](C)(N=2)Oc2ccccc21.
What is the InChIKey of (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 ZSFIWBDBJOVWJB-SIWIHRPGSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-18-10-13(12-5-3-4-6-14(12)24-18)22-16(23)15(25-17(22)20-18)9-11-7-8-19-21(11)2/h3-9,13H,10H2,1-2H3/b15-9-/t13-,18+/m1/s1.
What are the key properties of (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-yl)methylidene]-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one?
(1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 352.42 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13Z)-9-methyl-13-[(2-methylpyrazol-3-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 98312097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).