(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole

C₁₈H₁₉BrN₂O — CID 171567825

About (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole

(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole (PubChem CID 171567825) has the molecular formula C₁₈H₁₉BrN₂O and a molecular weight of 359.27 g/mol. Its IUPAC name is (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole.

Molecular Properties

• Compound Name: (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole
• PubChem CID: 171567825
• Molecular Formula: C₁₈H₁₉BrN₂O
• Molecular Weight: 359.27 g/mol
• Exact Mass: 358.07
• IUPAC Name: (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole
• SMILES: C#C[C@@H]1CCCc2cc3c(cnn3C3CCCCO3)c(Br)c21
• InChI: InChI=1S/C18H19BrN2O/c1-2-12-6-5-7-13-10-15-14(18(19)17(12)13)11-20-21(15)16-8-3-4-9-22-16/h1,10-12,16H,3-9H2/t12-,16?/m1/s1
• InChIKey: FDBGHTWFMJCNMI-ZGTOLYCTSA-N
• XLogP: 4.55
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.27
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole?

The IUPAC name of (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole (CID 171567825) is (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole.

What is the SMILES notation for (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole?

The canonical SMILES for (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole is C#C[C@@H]1CCCc2cc3c(cnn3C3CCCCO3)c(Br)c21.

What is the InChIKey of (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole?

The InChIKey is FDBGHTWFMJCNMI-ZGTOLYCTSA-N. The full InChI is InChI=1S/C18H19BrN2O/c1-2-12-6-5-7-13-10-15-14(18(19)17(12)13)11-20-21(15)16-8-3-4-9-22-16/h1,10-12,16H,3-9H2/t12-,16?/m1/s1.

What are the key properties of (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole?

(5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole has a molecular weight of 359.27 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-bromo-5-ethynyl-1-(oxan-2-yl)-5,6,7,8-tetrahydrobenzo[f]indazole is sourced from PubChem (CID 171567825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171567825 — identifiers, structure, computed properties (public domain)

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