[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride

C41H47F2N7O5 — CID 118512922

About [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride

[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride (PubChem CID 118512922) has the molecular formula C41H47F2N7O5 and a molecular weight of 755.87 g/mol. Its IUPAC name is [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride.

Molecular Properties

• Compound Name: [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride
• PubChem CID: 118512922
• Molecular Formula: C41H47F2N7O5
• Molecular Weight: 755.87 g/mol
• Exact Mass: 755.36
• IUPAC Name: [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride
• SMILES: CNC1CCC(N(C(=O)O)c2cc(CCCn3nnc4cc(CNC[C@@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)ccc2-c2ccccc2)CC1.F.F
• InChI: InChI=1S/C41H45N7O5.2FH/c1-42-29-11-13-30(14-12-29)48(41(52)53)36-23-26(9-15-31(36)28-7-3-2-4-8-28)6-5-21-47-35-18-10-27(22-34(35)45-46-47)24-43-25-38(50)32-16-19-37(49)40-33(32)17-20-39(51)44-40;;/h2-4,7-10,15-20,22-23,29-30,38,42-43,49-50H,5-6,11-14,21,24-25H2,1H3,(H,44,51)(H,52,53);2*1H/t29?,30?,38-;;/m1../s1
• InChIKey: LBYWLLWLWPUFNB-XCKZMKBASA-N
• XLogP: 6.42
• TPSA: 168.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.87
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride?

The IUPAC name of [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride (CID 118512922) is [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride.

What is the SMILES notation for [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride?

The canonical SMILES for [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride is CNC1CCC(N(C(=O)O)c2cc(CCCn3nnc4cc(CNC[C@@H](O)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)ccc2-c2ccccc2)CC1.F.F.

What is the InChIKey of [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride?

The InChIKey is LBYWLLWLWPUFNB-XCKZMKBASA-N. The full InChI is InChI=1S/C41H45N7O5.2FH/c1-42-29-11-13-30(14-12-29)48(41(52)53)36-23-26(9-15-31(36)28-7-3-2-4-8-28)6-5-21-47-35-18-10-27(22-34(35)45-46-47)24-43-25-38(50)32-16-19-37(49)40-33(32)17-20-39(51)44-40;;/h2-4,7-10,15-20,22-23,29-30,38,42-43,49-50H,5-6,11-14,21,24-25H2,1H3,(H,44,51)(H,52,53);2*1H/t29?,30?,38-;;/m1../s1.

What are the key properties of [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride?

[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride has a molecular weight of 755.87 g/mol, XLogP of 6.42, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]propyl]-2-phenylphenyl]-[4-(methylamino)cyclohexyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 118512922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).