9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one

C22H18ClF3N4O2 — CID 141266795

IUPAC9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
SMILESO=C1OCc2cnc3ccc(Cl)cc3c2N1c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF3N4O2/c23-14-1-3-18-16(9-14)20-13(11-28-18)12-32-21(31)30(20)15-2-4-19(17(10-15)22(24,25)26)29-7-5-27-6-8-29/h1-4,9-11,27H,5-8,12H2
InChIKeyVMYYWPNGWNDRDT-UHFFFAOYSA-N
MW462.86 g/mol
LogP5.10
Rot. Bonds2

About 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one

9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one (PubChem CID 141266795) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one.

Molecular Properties

Compound Name9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
PubChem CID141266795
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC Name9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one
SMILESO=C1OCc2cnc3ccc(Cl)cc3c2N1c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H18ClF3N4O2/c23-14-1-3-18-16(9-14)20-13(11-28-18)12-32-21(31)30(20)15-2-4-19(17(10-15)22(24,25)26)29-7-5-27-6-8-29/h1-4,9-11,27H,5-8,12H2
InChIKeyVMYYWPNGWNDRDT-UHFFFAOYSA-N
XLogP5.10
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-Fluoro-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-N-quinolin-6-yl-acetamide
CID 10025916
2-[4-(6-Chloro-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-N-quinolin-6-yl-acetamide
CID 10253263
[3-[(7-Chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 3-piperidin-1-ylpropanoate
CID 11006259
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(2-piperidin-1-ylethyl)carbamate
CID 25146316
[3-[(7-chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl N-(3-piperazin-1-ylpropyl)carbamate
CID 44563995
N-(6-chloropyridin-3-yl)-N~2~-(1,4-dihydro-2H-pyrano[3,4-c]quinolin-9-yl)-L-alaninamide
CID 172429193
Tert-butyl 4-(4-(9-chloro-2-oxo-2H-[1,3]oxazino[5,4-c]quinolin-1(4H)-yl)-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate
CID 46191440
Tert-butyl 4-(4-(6-chloro-3-((methylamino)methyl)quinolin-4-ylamino)-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate
CID 58525004
Tert-butyl 4-(4-(6-chloro-3-(hydroxymethyl)quinolin-4-ylamino)-2-(trifluoromethyl)phenyl)piperazine-1-carboxylate
CID 58525018
Ethyl 6-chloro-4-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenylamino)quinoline-3-carboxylate
CID 58525139
4-[4-[[6-Chloro-3-(methylaminomethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 68606096
4-[4-(9-Chloro-2-oxo-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 68607166

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
The IUPAC name of 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one (CID 141266795) is 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one.
What is the SMILES notation for 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
The canonical SMILES for 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one is O=C1OCc2cnc3ccc(Cl)cc3c2N1c1ccc(N2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
The InChIKey is VMYYWPNGWNDRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2/c23-14-1-3-18-16(9-14)20-13(11-28-18)12-32-21(31)30(20)15-2-4-19(17(10-15)22(24,25)26)29-7-5-27-6-8-29/h1-4,9-11,27H,5-8,12H2.
What are the key properties of 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one?
9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one has a molecular weight of 462.86 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4H-[1,3]oxazino[5,4-c]quinolin-2-one is sourced from PubChem (CID 141266795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).