(1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one

C19H20N2O — CID 638266

IUPAC(1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one
SMILESC=C[C@]12C=CCN3CC[C@@]4(c5ccccc5NC(=O)[C@H]4C1)[C@@H]32
InChIInChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22)/t14-,17+,18+,19+/m1/s1
InChIKeyBEMFQIDPZLYEBJ-FCLVOEFKSA-N
MW292.38 g/mol
LogP2.71
Rot. Bonds1

About (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one

(1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one (PubChem CID 638266) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one.

Molecular Properties

Compound Name(1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one
PubChem CID638266
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one
SMILESC=C[C@]12C=CCN3CC[C@@]4(c5ccccc5NC(=O)[C@H]4C1)[C@@H]32
InChIInChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22)/t14-,17+,18+,19+/m1/s1
InChIKeyBEMFQIDPZLYEBJ-FCLVOEFKSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one?
The IUPAC name of (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one (CID 638266) is (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one.
What is the SMILES notation for (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one?
The canonical SMILES for (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one is C=C[C@]12C=CCN3CC[C@@]4(c5ccccc5NC(=O)[C@H]4C1)[C@@H]32.
What is the InChIKey of (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one?
The InChIKey is BEMFQIDPZLYEBJ-FCLVOEFKSA-N. The full InChI is InChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-15(13)20-16(22)14(19)12-18/h2-8,14,17H,1,9-12H2,(H,20,22)/t14-,17+,18+,19+/m1/s1.
What are the key properties of (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one?
(1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one has a molecular weight of 292.38 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S,19S)-12-ethenyl-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraen-9-one is sourced from PubChem (CID 638266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).