benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid

C34H33F3N4O8 — CID 161090120

IUPACbenzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(CC(=O)N3[C@@H](C(=O)NO)CCCN3C(=O)OCc3ccccc3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H32N4O6.C2HF3O2/c1-22-18-25(27-10-5-6-11-28(27)33-22)21-41-26-15-13-23(14-16-26)19-30(37)36-29(31(38)34-40)12-7-17-35(36)32(39)42-20-24-8-3-2-4-9-24;3-2(4,5)1(6)7/h2-6,8-11,13-16,18,29,40H,7,12,17,19-21H2,1H3,(H,34,38);(H,6,7)/t29-;/m1./s1
InChIKeyUHBFJKUKOKKAJU-XXIQNXCHSA-N
MW682.65 g/mol
LogP5.35
Rot. Bonds8

About benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid

benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 161090120) has the molecular formula C34H33F3N4O8 and a molecular weight of 682.65 g/mol. Its IUPAC name is benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID161090120
Molecular FormulaC34H33F3N4O8
Molecular Weight682.65 g/mol
Exact Mass682.23
IUPAC Namebenzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(CC(=O)N3[C@@H](C(=O)NO)CCCN3C(=O)OCc3ccccc3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H32N4O6.C2HF3O2/c1-22-18-25(27-10-5-6-11-28(27)33-22)21-41-26-15-13-23(14-16-26)19-30(37)36-29(31(38)34-40)12-7-17-35(36)32(39)42-20-24-8-3-2-4-9-24;3-2(4,5)1(6)7/h2-6,8-11,13-16,18,29,40H,7,12,17,19-21H2,1H3,(H,34,38);(H,6,7)/t29-;/m1./s1
InChIKeyUHBFJKUKOKKAJU-XXIQNXCHSA-N
XLogP5.35
TPSA158.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.65
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid (CID 161090120) is benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(CC(=O)N3[C@@H](C(=O)NO)CCCN3C(=O)OCc3ccccc3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UHBFJKUKOKKAJU-XXIQNXCHSA-N. The full InChI is InChI=1S/C32H32N4O6.C2HF3O2/c1-22-18-25(27-10-5-6-11-28(27)33-22)21-41-26-15-13-23(14-16-26)19-30(37)36-29(31(38)34-40)12-7-17-35(36)32(39)42-20-24-8-3-2-4-9-24;3-2(4,5)1(6)7/h2-6,8-11,13-16,18,29,40H,7,12,17,19-21H2,1H3,(H,34,38);(H,6,7)/t29-;/m1./s1.
What are the key properties of benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid?
benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 682.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(hydroxycarbamoyl)-2-[2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]acetyl]diazinane-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161090120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).