(15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one

C17H16N2O — CID 165367535

IUPAC(15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one
SMILESO=C1C[C@H]2C=CCN3CCc4c(n1c1ccccc41)[C@H]23
InChIInChI=1S/C17H16N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-6,11,16H,7-10H2/t11-,16+/m1/s1
InChIKeyFSJJFKOLXZDHHO-BZNIZROVSA-N
MW264.33 g/mol
LogP2.77
Rot. Bonds

About (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one

(15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one (PubChem CID 165367535) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one.

Molecular Properties

Compound Name(15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one
PubChem CID165367535
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one
SMILESO=C1C[C@H]2C=CCN3CCc4c(n1c1ccccc41)[C@H]23
InChIInChI=1S/C17H16N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-6,11,16H,7-10H2/t11-,16+/m1/s1
InChIKeyFSJJFKOLXZDHHO-BZNIZROVSA-N
XLogP2.77
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one?
The IUPAC name of (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one (CID 165367535) is (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one.
What is the SMILES notation for (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one?
The canonical SMILES for (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one is O=C1C[C@H]2C=CCN3CCc4c(n1c1ccccc41)[C@H]23.
What is the InChIKey of (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one?
The InChIKey is FSJJFKOLXZDHHO-BZNIZROVSA-N. The full InChI is InChI=1S/C17H16N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-6,11,16H,7-10H2/t11-,16+/m1/s1.
What are the key properties of (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one?
(15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one has a molecular weight of 264.33 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),13-pentaen-17-one is sourced from PubChem (CID 165367535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).