2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol

C24H24F6N6O2 — CID 59432481

About 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol (PubChem CID 59432481) has the molecular formula C24H24F6N6O2 and a molecular weight of 542.48 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol
• PubChem CID: 59432481
• Molecular Formula: C24H24F6N6O2
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol
• SMILES: OCCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCNc3cc4c(cc32)COC4)n1
• InChI: InChI=1S/C24H24F6N6O2/c25-23(26,27)17-6-14(7-18(10-17)24(28,29)30)11-35(22-32-34-36(33-22)4-5-37)21-2-1-3-31-20-9-16-13-38-12-15(16)8-19(20)21/h6-10,21,31,37H,1-5,11-13H2/t21-/m0/s1
• InChIKey: UJBDXTTXHOETOB-NRFANRHFSA-N
• XLogP: 4.69
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol?

The IUPAC name of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol (CID 59432481) is 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol.

What is the SMILES notation for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol?

The canonical SMILES for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol is OCCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCNc3cc4c(cc32)COC4)n1.

What is the InChIKey of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol?

The InChIKey is UJBDXTTXHOETOB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24F6N6O2/c25-23(26,27)17-6-14(7-18(10-17)24(28,29)30)11-35(22-32-34-36(33-22)4-5-37)21-2-1-3-31-20-9-16-13-38-12-15(16)8-19(20)21/h6-10,21,31,37H,1-5,11-13H2/t21-/m0/s1.

What are the key properties of 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol?

2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol has a molecular weight of 542.48 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol is sourced from PubChem (CID 59432481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).