(2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one

C18H20N2O2 — CID 102102156

IUPAC(2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one
SMILESO=C1C[C@H]2CCC[C@]23c2[nH]c4ccccc4c2C[C@@H](CO)N13
InChIInChI=1S/C18H20N2O2/c21-10-12-9-14-13-5-1-2-6-15(13)19-17(14)18-7-3-4-11(18)8-16(22)20(12)18/h1-2,5-6,11-12,19,21H,3-4,7-10H2/t11-,12+,18-/m1/s1
InChIKeyMBDHFCKUPJPHOE-FTLABTOESA-N
MW296.37 g/mol
LogP2.31
Rot. Bonds1

About (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one

(2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one (PubChem CID 102102156) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one.

Molecular Properties

Compound Name(2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one
PubChem CID102102156
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one
SMILESO=C1C[C@H]2CCC[C@]23c2[nH]c4ccccc4c2C[C@@H](CO)N13
InChIInChI=1S/C18H20N2O2/c21-10-12-9-14-13-5-1-2-6-15(13)19-17(14)18-7-3-4-11(18)8-16(22)20(12)18/h1-2,5-6,11-12,19,21H,3-4,7-10H2/t11-,12+,18-/m1/s1
InChIKeyMBDHFCKUPJPHOE-FTLABTOESA-N
XLogP2.31
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one?
The IUPAC name of (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one (CID 102102156) is (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one.
What is the SMILES notation for (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one?
The canonical SMILES for (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one is O=C1C[C@H]2CCC[C@]23c2[nH]c4ccccc4c2C[C@@H](CO)N13.
What is the InChIKey of (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one?
The InChIKey is MBDHFCKUPJPHOE-FTLABTOESA-N. The full InChI is InChI=1S/C18H20N2O2/c21-10-12-9-14-13-5-1-2-6-15(13)19-17(14)18-7-3-4-11(18)8-16(22)20(12)18/h1-2,5-6,11-12,19,21H,3-4,7-10H2/t11-,12+,18-/m1/s1.
What are the key properties of (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one?
(2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one has a molecular weight of 296.37 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one is sourced from PubChem (CID 102102156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).