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

C23H18ClF3N4O4 — CID 68607166

IUPAC4-[4-(9-chloro-2-oxo-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESO=C1Nc2c(c(-c3ccc(N4CCN(C(=O)O)CC4)c(C(F)(F)F)c3)nc3ccc(Cl)cc23)CO1
InChIInChI=1S/C23H18ClF3N4O4/c24-13-2-3-17-14(10-13)20-15(11-35-21(32)29-20)19(28-17)12-1-4-18(16(9-12)23(25,26)27)30-5-7-31(8-6-30)22(33)34/h1-4,9-10H,5-8,11H2,(H,29,32)(H,33,34)
InChIKeyCGANMGNTHXANNL-UHFFFAOYSA-N
MW506.87 g/mol
LogP5.44
Rot. Bonds2

About 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

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 (PubChem CID 68607166) has the molecular formula C23H18ClF3N4O4 and a molecular weight of 506.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-(9-chloro-2-oxo-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID68607166
Molecular FormulaC23H18ClF3N4O4
Molecular Weight506.87 g/mol
Exact Mass506.10
IUPAC Name4-[4-(9-chloro-2-oxo-1,4-dihydro-[1,3]oxazino[5,4-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESO=C1Nc2c(c(-c3ccc(N4CCN(C(=O)O)CC4)c(C(F)(F)F)c3)nc3ccc(Cl)cc23)CO1
InChIInChI=1S/C23H18ClF3N4O4/c24-13-2-3-17-14(10-13)20-15(11-35-21(32)29-20)19(28-17)12-1-4-18(16(9-12)23(25,26)27)30-5-7-31(8-6-30)22(33)34/h1-4,9-10H,5-8,11H2,(H,29,32)(H,33,34)
InChIKeyCGANMGNTHXANNL-UHFFFAOYSA-N
XLogP5.44
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1Nc2c(c(-c3ccc(N4CCN(C(=O)O)CC4)c(C(F)(F)F)c3)nc3ccc(Cl)cc23)CO1.
What is the InChIKey of 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?
The InChIKey is CGANMGNTHXANNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O4/c24-13-2-3-17-14(10-13)20-15(11-35-21(32)29-20)19(28-17)12-1-4-18(16(9-12)23(25,26)27)30-5-7-31(8-6-30)22(33)34/h1-4,9-10H,5-8,11H2,(H,29,32)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 506.87 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68607166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).