(1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

C22H18F3N3O5 — CID 70215916

IUPAC(1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=C(/C=C/c2cnc3ccccc3c2)C2CCN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C20H17N3O3.C2HF3O2/c24-19-16-17-14(7-8-21-16)13(18(20(25)26)23(17)19)6-5-11-9-12-3-1-2-4-15(12)22-10-11;3-2(4,5)1(6)7/h1-6,9-10,14,16-17,21H,7-8H2,(H,25,26);(H,6,7)/b6-5+;/t14?,16-,17+;/m0./s1
InChIKeyLBQIEFMEVZFOBK-WUDFHNSPSA-N
MW461.40 g/mol
LogP2.42
Rot. Bonds3

About (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70215916) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID70215916
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name(1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=C(/C=C/c2cnc3ccccc3c2)C2CCN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C20H17N3O3.C2HF3O2/c24-19-16-17-14(7-8-21-16)13(18(20(25)26)23(17)19)6-5-11-9-12-3-1-2-4-15(12)22-10-11;3-2(4,5)1(6)7/h1-6,9-10,14,16-17,21H,7-8H2,(H,25,26);(H,6,7)/b6-5+;/t14?,16-,17+;/m0./s1
InChIKeyLBQIEFMEVZFOBK-WUDFHNSPSA-N
XLogP2.42
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70215916) is (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=C(/C=C/c2cnc3ccccc3c2)C2CCN[C@@H]3C(=O)N1[C@H]23.
What is the InChIKey of (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LBQIEFMEVZFOBK-WUDFHNSPSA-N. The full InChI is InChI=1S/C20H17N3O3.C2HF3O2/c24-19-16-17-14(7-8-21-16)13(18(20(25)26)23(17)19)6-5-11-9-12-3-1-2-4-15(12)22-10-11;3-2(4,5)1(6)7/h1-6,9-10,14,16-17,21H,7-8H2,(H,25,26);(H,6,7)/b6-5+;/t14?,16-,17+;/m0./s1.
What are the key properties of (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 461.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-2-oxo-5-[(E)-2-quinolin-3-ylethenyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70215916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).