1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone

C26H25ClN2O — CID 56954742

IUPAC1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone
SMILESCC(=O)[C@@]1(c2ccc(Cl)cc2)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12
InChIInChI=1S/C26H25ClN2O/c1-17-4-10-24-21(13-17)15-29-25-11-5-18(2)12-20(25)14-28(24)16-26(29,19(3)30)22-6-8-23(27)9-7-22/h4-13H,14-16H2,1-3H3/t26-/m1/s1
InChIKeyLKTDVZCUZPQNTK-AREMUKBSSA-N
MW416.95 g/mol
LogP5.78
Rot. Bonds2

About 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone

1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone (PubChem CID 56954742) has the molecular formula C26H25ClN2O and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone.

Molecular Properties

Compound Name1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone
PubChem CID56954742
Molecular FormulaC26H25ClN2O
Molecular Weight416.95 g/mol
Exact Mass416.17
IUPAC Name1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone
SMILESCC(=O)[C@@]1(c2ccc(Cl)cc2)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12
InChIInChI=1S/C26H25ClN2O/c1-17-4-10-24-21(13-17)15-29-25-11-5-18(2)12-20(25)14-28(24)16-26(29,19(3)30)22-6-8-23(27)9-7-22/h4-13H,14-16H2,1-3H3/t26-/m1/s1
InChIKeyLKTDVZCUZPQNTK-AREMUKBSSA-N
XLogP5.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.95
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone?
The IUPAC name of 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone (CID 56954742) is 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone.
What is the SMILES notation for 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone?
The canonical SMILES for 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone is CC(=O)[C@@]1(c2ccc(Cl)cc2)CN2Cc3cc(C)ccc3N1Cc1cc(C)ccc12.
What is the InChIKey of 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone?
The InChIKey is LKTDVZCUZPQNTK-AREMUKBSSA-N. The full InChI is InChI=1S/C26H25ClN2O/c1-17-4-10-24-21(13-17)15-29-25-11-5-18(2)12-20(25)14-28(24)16-26(29,19(3)30)22-6-8-23(27)9-7-22/h4-13H,14-16H2,1-3H3/t26-/m1/s1.
What are the key properties of 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone?
1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone has a molecular weight of 416.95 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(17R)-17-(4-chlorophenyl)-5,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2(7),3,5,10(15),11,13-hexaen-17-yl]ethanone is sourced from PubChem (CID 56954742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).