(1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H16BrFN2O3 — CID 98197075

About (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98197075) has the molecular formula C18H16BrFN2O3 and a molecular weight of 407.24 g/mol. Its IUPAC name is (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

• Compound Name: (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• PubChem CID: 98197075
• Molecular Formula: C18H16BrFN2O3
• Molecular Weight: 407.24 g/mol
• Exact Mass: 406.03
• IUPAC Name: (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
• SMILES: COc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(Br)cc1F
• InChI: InChI=1S/C18H16BrFN2O3/c1-18-9-13(11-4-3-5-15(24-2)16(11)25-18)21-17(23)22(18)14-7-6-10(19)8-12(14)20/h3-8,13H,9H2,1-2H3,(H,21,23)/t13-,18+/m1/s1
• InChIKey: QPPRJNBGJOOUOL-ACJLOTCBSA-N
• XLogP: 4.37
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.24
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The IUPAC name of (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98197075) is (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

What is the SMILES notation for (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The canonical SMILES for (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1c1ccc(Br)cc1F.

What is the InChIKey of (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

The InChIKey is QPPRJNBGJOOUOL-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H16BrFN2O3/c1-18-9-13(11-4-3-5-15(24-2)16(11)25-18)21-17(23)22(18)14-7-6-10(19)8-12(14)20/h3-8,13H,9H2,1-2H3,(H,21,23)/t13-,18+/m1/s1.

What are the key properties of (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?

(1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 407.24 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98197075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).