(15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone

C19H18N2O5 — CID 139043391

IUPAC(15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone
SMILESCC[C@]12CC(=O)C(=O)N3CCC(=O)c4ccccc4N(C(=O)C1)C(=O)[C@@H]32
InChIInChI=1S/C19H18N2O5/c1-2-19-9-14(23)17(25)20-8-7-13(22)11-5-3-4-6-12(11)21(15(24)10-19)18(26)16(19)20/h3-6,16H,2,7-10H2,1H3/t16-,19+/m1/s1
InChIKeyOFCKATLRYHBURD-APWZRJJASA-N
MW354.36 g/mol
LogP1.10
Rot. Bonds1

About (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone

(15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone (PubChem CID 139043391) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone.

Molecular Properties

Compound Name(15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone
PubChem CID139043391
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone
SMILESCC[C@]12CC(=O)C(=O)N3CCC(=O)c4ccccc4N(C(=O)C1)C(=O)[C@@H]32
InChIInChI=1S/C19H18N2O5/c1-2-19-9-14(23)17(25)20-8-7-13(22)11-5-3-4-6-12(11)21(15(24)10-19)18(26)16(19)20/h3-6,16H,2,7-10H2,1H3/t16-,19+/m1/s1
InChIKeyOFCKATLRYHBURD-APWZRJJASA-N
XLogP1.10
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone?
The IUPAC name of (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone (CID 139043391) is (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone.
What is the SMILES notation for (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone?
The canonical SMILES for (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone is CC[C@]12CC(=O)C(=O)N3CCC(=O)c4ccccc4N(C(=O)C1)C(=O)[C@@H]32.
What is the InChIKey of (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone?
The InChIKey is OFCKATLRYHBURD-APWZRJJASA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-19-9-14(23)17(25)20-8-7-13(22)11-5-3-4-6-12(11)21(15(24)10-19)18(26)16(19)20/h3-6,16H,2,7-10H2,1H3/t16-,19+/m1/s1.
What are the key properties of (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone?
(15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone has a molecular weight of 354.36 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-15-ethyl-1,11-diazatetracyclo[9.6.2.02,7.015,19]nonadeca-2,4,6-triene-8,12,13,17,18-pentone is sourced from PubChem (CID 139043391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).