11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H21ClN2O2 — CID 4869890

IUPAC11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H21ClN2O2/c21-17-7-4-14(5-8-17)6-9-19(24)22-11-15-10-16(13-22)18-2-1-3-20(25)23(18)12-15/h1-5,7-8,15-16H,6,9-13H2
InChIKeyUXTQUXMYAXTHPN-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.08
Rot. Bonds3

About 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4869890) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID4869890
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C20H21ClN2O2/c21-17-7-4-14(5-8-17)6-9-19(24)22-11-15-10-16(13-22)18-2-1-3-20(25)23(18)12-15/h1-5,7-8,15-16H,6,9-13H2
InChIKeyUXTQUXMYAXTHPN-UHFFFAOYSA-N
XLogP3.08
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4869890) is 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCc1ccc(Cl)cc1)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is UXTQUXMYAXTHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-17-7-4-14(5-8-17)6-9-19(24)22-11-15-10-16(13-22)18-2-1-3-20(25)23(18)12-15/h1-5,7-8,15-16H,6,9-13H2.
What are the key properties of 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 356.85 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4-chlorophenyl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4869890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).