(3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one

C21H23F2N3O — CID 122683670

About (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one

(3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one (PubChem CID 122683670) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one
• PubChem CID: 122683670
• Molecular Formula: C21H23F2N3O
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.18
• IUPAC Name: (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one
• SMILES: C[C@H]1CC[C@](C)([C@H]2CCCNC2=O)c2nnc(-c3c(F)cccc3F)cc21
• InChI: InChI=1S/C21H23F2N3O/c1-12-8-9-21(2,14-5-4-10-24-20(14)27)19-13(12)11-17(25-26-19)18-15(22)6-3-7-16(18)23/h3,6-7,11-12,14H,4-5,8-10H2,1-2H3,(H,24,27)/t12-,14-,21+/m0/s1
• InChIKey: LQLUWLWTWXOMFL-QENPMARHSA-N
• XLogP: 4.10
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one?

The IUPAC name of (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one (CID 122683670) is (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one.

What is the SMILES notation for (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one?

The canonical SMILES for (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one is C[C@H]1CC[C@](C)([C@H]2CCCNC2=O)c2nnc(-c3c(F)cccc3F)cc21.

What is the InChIKey of (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one?

The InChIKey is LQLUWLWTWXOMFL-QENPMARHSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-12-8-9-21(2,14-5-4-10-24-20(14)27)19-13(12)11-17(25-26-19)18-15(22)6-3-7-16(18)23/h3,6-7,11-12,14H,4-5,8-10H2,1-2H3,(H,24,27)/t12-,14-,21+/m0/s1.

What are the key properties of (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one?

(3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one has a molecular weight of 371.43 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5S,8R)-3-(2,6-difluorophenyl)-5,8-dimethyl-6,7-dihydro-5H-cinnolin-8-yl]piperidin-2-one is sourced from PubChem (CID 122683670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).