3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid

C19H17ClF3N3O4 — CID 175818903

IUPAC3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16ClN3O2.C2HF3O2/c1-10(19)13-6-11-7-14(18)16(8-15(11)21-17(13)22)23-9-12-4-2-3-5-20-12;3-2(4,5)1(6)7/h2-8,10H,9,19H2,1H3,(H,21,22);(H,6,7)/t10-;/m0./s1
InChIKeyJXUDEWUFYMSANJ-PPHPATTJSA-N
MW443.81 g/mol
LogP3.81
Rot. Bonds4

About 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid

3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 175818903) has the molecular formula C19H17ClF3N3O4 and a molecular weight of 443.81 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID175818903
Molecular FormulaC19H17ClF3N3O4
Molecular Weight443.81 g/mol
Exact Mass443.09
IUPAC Name3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16ClN3O2.C2HF3O2/c1-10(19)13-6-11-7-14(18)16(8-15(11)21-17(13)22)23-9-12-4-2-3-5-20-12;3-2(4,5)1(6)7/h2-8,10H,9,19H2,1H3,(H,21,22);(H,6,7)/t10-;/m0./s1
InChIKeyJXUDEWUFYMSANJ-PPHPATTJSA-N
XLogP3.81
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 118965796
3-(aminomethyl)-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 129034649
5-chloro-2-propan-2-yl-6-(pyridin-2-ylmethoxy)-1H-indole
CID 171731967
2-[1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethylamino]-4-methylpyrimidine-5-carbonitrile
CID 146222029
6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 118953713
6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 118955631
6-chloro-7-(pyridin-2-ylmethoxy)-3-[(1S)-1-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 122637462
6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 135378370
3-[2-[[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]amino]-3-fluoro-4-pyridinyl]-1,3-oxazolidin-2-one
CID 118956059
6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 122637371
6-chloro-4-(pyridin-2-ylmethoxy)chromen-2-one;2,2,2-trifluoroacetic acid
CID 87595691
1-[5-chloro-2-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 55031302

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (CID 175818903) is 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is C[C@H](N)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JXUDEWUFYMSANJ-PPHPATTJSA-N. The full InChI is InChI=1S/C17H16ClN3O2.C2HF3O2/c1-10(19)13-6-11-7-14(18)16(8-15(11)21-17(13)22)23-9-12-4-2-3-5-20-12;3-2(4,5)1(6)7/h2-8,10H,9,19H2,1H3,(H,21,22);(H,6,7)/t10-;/m0./s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 443.81 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175818903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).