(1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H17ClN2O2 — CID 42365204

IUPAC(1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1
InChIKeyAXGNYHMYSWJJSC-GXTWGEPZSA-N
MW328.80 g/mol
LogP2.76
Rot. Bonds1

About (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 42365204) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID42365204
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name(1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1
InChIKeyAXGNYHMYSWJJSC-GXTWGEPZSA-N
XLogP2.76
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 42365204) is (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(Cl)cc1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is AXGNYHMYSWJJSC-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1.
What are the key properties of (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 328.80 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-(4-chlorobenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 42365204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).