3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one

C20H19F3N4O5 — CID 162598894

IUPAC3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c(N(O)O)c(=O)n(CC(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15/h1-6,11,30-31H,7-10,12H2
InChIKeyUJTLBSACKGYIGV-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.70
Rot. Bonds4

About 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one

3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one (PubChem CID 162598894) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one.

Molecular Properties

Compound Name3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one
PubChem CID162598894
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC Name3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c(N(O)O)c(=O)n(CC(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15/h1-6,11,30-31H,7-10,12H2
InChIKeyUJTLBSACKGYIGV-UHFFFAOYSA-N
XLogP2.70
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one with MolForge

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Related Compounds

azane;4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carbonitrile
CID 162334317
4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one
CID 23543846
4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(furan-3-ylmethyl)-2-oxoquinoline-3-carbonitrile
CID 58799187
azane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 159792567
ethane;ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 142188022
azane;chloromethane;1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 160666698
1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one
CID 23543767
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 23543892
ethyl 1-(2,2-dimethylpropyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(3H-pyrrole-5-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 158316613
ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 23543888
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
CID 23543985
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-2-oxoquinoline-3-carboxylate
CID 23543890

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The IUPAC name of 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one (CID 162598894) is 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one.
What is the SMILES notation for 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The canonical SMILES for 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one is O=C(c1ccco1)N1CCN(c2c(N(O)O)c(=O)n(CC(F)(F)F)c3ccccc23)CC1.
What is the InChIKey of 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The InChIKey is UJTLBSACKGYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15/h1-6,11,30-31H,7-10,12H2.
What are the key properties of 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one?
3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one has a molecular weight of 452.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxyamino)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)quinolin-2-one is sourced from PubChem (CID 162598894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).