(1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene

C19H18N2O — CID 71577159

IUPAC(1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene
SMILESC=C[C@H]1CO[C@@H]2C[C@H]1Cc1c3nc4ccccc4c-3ccn12
InChIInChI=1S/C19H18N2O/c1-2-12-11-22-18-10-13(12)9-17-19-15(7-8-21(17)18)14-5-3-4-6-16(14)20-19/h2-8,12-13,18H,1,9-11H2/t12-,13+,18+/m0/s1
InChIKeyFXVJNOOHZLJPBH-VEVIJQCQSA-N
MW290.37 g/mol
LogP4.03
Rot. Bonds1

About (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene

(1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene (PubChem CID 71577159) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene.

Molecular Properties

Compound Name(1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene
PubChem CID71577159
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene
SMILESC=C[C@H]1CO[C@@H]2C[C@H]1Cc1c3nc4ccccc4c-3ccn12
InChIInChI=1S/C19H18N2O/c1-2-12-11-22-18-10-13(12)9-17-19-15(7-8-21(17)18)14-5-3-4-6-16(14)20-19/h2-8,12-13,18H,1,9-11H2/t12-,13+,18+/m0/s1
InChIKeyFXVJNOOHZLJPBH-VEVIJQCQSA-N
XLogP4.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene?
The IUPAC name of (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene (CID 71577159) is (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene.
What is the SMILES notation for (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene?
The canonical SMILES for (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene is C=C[C@H]1CO[C@@H]2C[C@H]1Cc1c3nc4ccccc4c-3ccn12.
What is the InChIKey of (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene?
The InChIKey is FXVJNOOHZLJPBH-VEVIJQCQSA-N. The full InChI is InChI=1S/C19H18N2O/c1-2-12-11-22-18-10-13(12)9-17-19-15(7-8-21(17)18)14-5-3-4-6-16(14)20-19/h2-8,12-13,18H,1,9-11H2/t12-,13+,18+/m0/s1.
What are the key properties of (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene?
(1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene has a molecular weight of 290.37 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16R,17R)-17-ethenyl-19-oxa-2,12-diazapentacyclo[14.3.1.02,14.05,13.06,11]icosa-3,5,7,9,11,13-hexaene is sourced from PubChem (CID 71577159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).