N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide

C17H17ClFN5O2 — CID 145434962

About N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide

N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide (PubChem CID 145434962) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
• PubChem CID: 145434962
• Molecular Formula: C17H17ClFN5O2
• Molecular Weight: 377.81 g/mol
• Exact Mass: 377.11
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide
• SMILES: CN1CCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
• InChI: InChI=1S/C17H17ClFN5O2/c1-22-6-7-24-15(16(22)25)11-9-23(5-4-14(11)21-24)17(26)20-10-2-3-13(19)12(18)8-10/h2-3,8H,4-7,9H2,1H3,(H,20,26)
• InChIKey: SEEPDOLNLMOXHV-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.81
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide (CID 145434962) is N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide is CN1CCn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide?

The InChIKey is SEEPDOLNLMOXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c1-22-6-7-24-15(16(22)25)11-9-23(5-4-14(11)21-24)17(26)20-10-2-3-13(19)12(18)8-10/h2-3,8H,4-7,9H2,1H3,(H,20,26).

What are the key properties of N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide?

N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide has a molecular weight of 377.81 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-4-methyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxamide is sourced from PubChem (CID 145434962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).