tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H31ClFN5O2 — CID 162495277

About tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162495277) has the molecular formula C28H31ClFN5O2 and a molecular weight of 524.04 g/mol. Its IUPAC name is tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 162495277
• Molecular Formula: C28H31ClFN5O2
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.22
• IUPAC Name: tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1nnn2c1-c1ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc1C(Nc1cc(Cl)ccc1F)CC2
• InChI: InChI=1S/C28H31ClFN5O2/c1-17-26-21-7-5-19(18-9-12-34(13-10-18)27(36)37-28(2,3)4)15-22(21)24(11-14-35(26)33-32-17)31-25-16-20(29)6-8-23(25)30/h5-9,15-16,24,31H,10-14H2,1-4H3
• InChIKey: RUSAEUAMMZMESL-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162495277) is tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1nnn2c1-c1ccc(C3=CCN(C(=O)OC(C)(C)C)CC3)cc1C(Nc1cc(Cl)ccc1F)CC2.

What is the InChIKey of tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is RUSAEUAMMZMESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O2/c1-17-26-21-7-5-19(18-9-12-34(13-10-18)27(36)37-28(2,3)4)15-22(21)24(11-14-35(26)33-32-17)31-25-16-20(29)6-8-23(25)30/h5-9,15-16,24,31H,10-14H2,1-4H3.

What are the key properties of tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 524.04 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162495277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).