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

C35H34F2N4O7 — CID 90239340

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

[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (PubChem CID 90239340) has the molecular formula C35H34F2N4O7 and a molecular weight of 660.67 g/mol. Its IUPAC name is [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]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]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• PubChem CID: 90239340
• Molecular Formula: C35H34F2N4O7
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.24
• IUPAC Name: [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride
• SMILES: F.F.O=C(O)Nc1cc(CCCn2c(=O)oc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc32)ccc1-c1ccccc1
• InChI: InChI=1S/C35H32N4O7.2FH/c40-29-13-11-25(26-12-15-32(42)38-33(26)29)30(41)20-36-19-22-9-14-31-28(18-22)39(35(45)46-31)16-4-5-21-8-10-24(23-6-2-1-3-7-23)27(17-21)37-34(43)44;;/h1-3,6-15,17-18,30,36-37,40-41H,4-5,16,19-20H2,(H,38,42)(H,43,44);2*1H/t30-;;/m1../s1
• InChIKey: OSDYSOZTQNUWAE-ZHXNKHNVSA-N
• XLogP: 5.66
• TPSA: 169.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]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]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride (CID 90239340) is [5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]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]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]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]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is F.F.O=C(O)Nc1cc(CCCn2c(=O)oc3ccc(CNC[C@@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc32)ccc1-c1ccccc1.

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

The InChIKey is OSDYSOZTQNUWAE-ZHXNKHNVSA-N. The full InChI is InChI=1S/C35H32N4O7.2FH/c40-29-13-11-25(26-12-15-32(42)38-33(26)29)30(41)20-36-19-22-9-14-31-28(18-22)39(35(45)46-31)16-4-5-21-8-10-24(23-6-2-1-3-7-23)27(17-21)37-34(43)44;;/h1-3,6-15,17-18,30,36-37,40-41H,4-5,16,19-20H2,(H,38,42)(H,43,44);2*1H/t30-;;/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]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride?

[5-[3-[5-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride has a molecular weight of 660.67 g/mol, XLogP of 5.66, 11 rotatable bonds, 6 hydrogen bond donors, and 8 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]-2-oxo-1,3-benzoxazol-3-yl]propyl]-2-phenylphenyl]carbamic acid;dihydrofluoride is sourced from PubChem (CID 90239340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).