(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H20ClNO2 — CID 40573589

IUPAC(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12
InChIInChI=1S/C26H20ClNO2/c1-25-15-9-3-5-11-17(15)26(2,18-12-6-4-10-16(18)25)22-21(25)23(29)28(24(22)30)20-14-8-7-13-19(20)27/h3-14,21-22H,1-2H3/t21-,22-,25?,26?/m0/s1
InChIKeyCVRZXPKNFROQAJ-FPMFRTRJSA-N
MW413.90 g/mol
LogP5.08
Rot. Bonds1

About (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 40573589) has the molecular formula C26H20ClNO2 and a molecular weight of 413.90 g/mol. Its IUPAC name is (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID40573589
Molecular FormulaC26H20ClNO2
Molecular Weight413.90 g/mol
Exact Mass413.12
IUPAC Name(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12
InChIInChI=1S/C26H20ClNO2/c1-25-15-9-3-5-11-17(15)26(2,18-12-6-4-10-16(18)25)22-21(25)23(29)28(24(22)30)20-14-8-7-13-19(20)27/h3-14,21-22H,1-2H3/t21-,22-,25?,26?/m0/s1
InChIKeyCVRZXPKNFROQAJ-FPMFRTRJSA-N
XLogP5.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 40573589) is (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12.
What is the InChIKey of (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is CVRZXPKNFROQAJ-FPMFRTRJSA-N. The full InChI is InChI=1S/C26H20ClNO2/c1-25-15-9-3-5-11-17(15)26(2,18-12-6-4-10-16(18)25)22-21(25)23(29)28(24(22)30)20-14-8-7-13-19(20)27/h3-14,21-22H,1-2H3/t21-,22-,25?,26?/m0/s1.
What are the key properties of (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 413.90 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 40573589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).