(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C24H22Cl2FN5O2 — CID 155366458

About (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366458) has the molecular formula C24H22Cl2FN5O2 and a molecular weight of 502.38 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 155366458
• Molecular Formula: C24H22Cl2FN5O2
• Molecular Weight: 502.38 g/mol
• Exact Mass: 501.11
• IUPAC Name: (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: Cc1cc(F)ncc1CN1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
• InChI: InChI=1S/C24H22Cl2FN5O2/c1-13-7-21(27)28-10-16(13)11-30-5-6-32-22(24(30)34)17-12-31(14(2)8-20(17)29-32)23(33)15-3-4-18(25)19(26)9-15/h3-4,7,9-10,14H,5-6,8,11-12H2,1-2H3/t14-/m1/s1
• InChIKey: OGVMZRYGLUIGRS-CQSZACIVSA-N
• XLogP: 4.28
• TPSA: 71.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.38
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366458) is (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

What is the SMILES notation for (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is Cc1cc(F)ncc1CN1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.

What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is OGVMZRYGLUIGRS-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O2/c1-13-7-21(27)28-10-16(13)11-30-5-6-32-22(24(30)34)17-12-31(14(2)8-20(17)29-32)23(33)15-3-4-18(25)19(26)9-15/h3-4,7,9-10,14H,5-6,8,11-12H2,1-2H3/t14-/m1/s1.

What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

(11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 502.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-12-(3,4-dichlorobenzoyl)-4-[(6-fluoro-4-methyl-3-pyridinyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).