8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C23H22ClF4N7 — CID 167389515

About 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 167389515) has the molecular formula C23H22ClF4N7 and a molecular weight of 507.92 g/mol. Its IUPAC name is 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 167389515
• Molecular Formula: C23H22ClF4N7
• Molecular Weight: 507.92 g/mol
• Exact Mass: 507.16
• IUPAC Name: 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: CC(N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccc(F)cn4)C3)C2)C1)C(F)(F)F
• InChI: InChI=1S/C23H22ClF4N7/c1-14(23(26,27)28)32-8-15-6-16(24)2-4-18(15)35-20(9-32)30-31-21(35)34-12-22(13-34)10-33(11-22)19-5-3-17(25)7-29-19/h2-7,14H,8-13H2,1H3
• InChIKey: YVRSFRIHQZWTNT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 53.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.92
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 167389515) is 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CC(N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(c4ccc(F)cn4)C3)C2)C1)C(F)(F)F.

What is the InChIKey of 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is YVRSFRIHQZWTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N7/c1-14(23(26,27)28)32-8-15-6-16(24)2-4-18(15)35-20(9-32)30-31-21(35)34-12-22(13-34)10-33(11-22)19-5-3-17(25)7-29-19/h2-7,14H,8-13H2,1H3.

What are the key properties of 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 507.92 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[6-(5-fluoro-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]-5-(1,1,1-trifluoropropan-2-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 167389515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).