(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one

C19H22N2O — CID 10125500

IUPAC(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one
SMILESO=C1CCC[C@H]2CCN3CCc4c([nH]c5ccccc45)[C@H]3[C@H]12
InChIInChI=1S/C19H22N2O/c22-16-7-3-4-12-8-10-21-11-9-14-13-5-1-2-6-15(13)20-18(14)19(21)17(12)16/h1-2,5-6,12,17,19-20H,3-4,7-11H2/t12-,17-,19+/m0/s1
InChIKeyFYSWWRMZODICAG-OYYNGEPBSA-N
MW294.40 g/mol
LogP3.46
Rot. Bonds

About (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one

(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one (PubChem CID 10125500) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one.

Molecular Properties

Compound Name(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one
PubChem CID10125500
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one
SMILESO=C1CCC[C@H]2CCN3CCc4c([nH]c5ccccc45)[C@H]3[C@H]12
InChIInChI=1S/C19H22N2O/c22-16-7-3-4-12-8-10-21-11-9-14-13-5-1-2-6-15(13)20-18(14)19(21)17(12)16/h1-2,5-6,12,17,19-20H,3-4,7-11H2/t12-,17-,19+/m0/s1
InChIKeyFYSWWRMZODICAG-OYYNGEPBSA-N
XLogP3.46
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one?
The IUPAC name of (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one (CID 10125500) is (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one.
What is the SMILES notation for (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one?
The canonical SMILES for (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one is O=C1CCC[C@H]2CCN3CCc4c([nH]c5ccccc45)[C@H]3[C@H]12.
What is the InChIKey of (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one?
The InChIKey is FYSWWRMZODICAG-OYYNGEPBSA-N. The full InChI is InChI=1S/C19H22N2O/c22-16-7-3-4-12-8-10-21-11-9-14-13-5-1-2-6-15(13)20-18(14)19(21)17(12)16/h1-2,5-6,12,17,19-20H,3-4,7-11H2/t12-,17-,19+/m0/s1.
What are the key properties of (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one?
(1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one has a molecular weight of 294.40 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S,21R)-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8-tetraen-20-one is sourced from PubChem (CID 10125500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).