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

C18H18ClFN2O — CID 1353805

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

(1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 1353805) has the molecular formula C18H18ClFN2O and a molecular weight of 332.81 g/mol. Its IUPAC name is (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 1353805
• Molecular Formula: C18H18ClFN2O
• Molecular Weight: 332.81 g/mol
• Exact Mass: 332.11
• IUPAC Name: (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2c(F)cccc2Cl)C1
• InChI: InChI=1S/C18H18ClFN2O/c19-15-3-1-4-16(20)14(15)11-21-8-12-7-13(10-21)17-5-2-6-18(23)22(17)9-12/h1-6,12-13H,7-11H2/t12-,13+/m1/s1
• InChIKey: HDLUJNPSWQCBCL-OLZOCXBDSA-N
• XLogP: 3.26
• TPSA: 25.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.81
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 1353805) is (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2c(F)cccc2Cl)C1.

What is the InChIKey of (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is HDLUJNPSWQCBCL-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H18ClFN2O/c19-15-3-1-4-16(20)14(15)11-21-8-12-7-13(10-21)17-5-2-6-18(23)22(17)9-12/h1-6,12-13H,7-11H2/t12-,13+/m1/s1.

What are the key properties of (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 332.81 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 1353805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).