3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid

C22H27F3N2O5 — CID 167907646

IUPAC3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(CNCC3CCC4(CCC4)C3O)c(=O)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.C2HF3O2/c1-25-16-4-3-13-9-15(19(24)22-17(13)10-16)12-21-11-14-5-8-20(18(14)23)6-2-7-20;3-2(4,5)1(6)7/h3-4,9-10,14,18,21,23H,2,5-8,11-12H2,1H3,(H,22,24);(H,6,7)
InChIKeyIUMHCEGJDBINLU-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.20
Rot. Bonds5

About 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid

3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 167907646) has the molecular formula C22H27F3N2O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
PubChem CID167907646
Molecular FormulaC22H27F3N2O5
Molecular Weight456.46 g/mol
Exact Mass456.19
IUPAC Name3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2cc(CNCC3CCC4(CCC4)C3O)c(=O)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.C2HF3O2/c1-25-16-4-3-13-9-15(19(24)22-17(13)10-16)12-21-11-14-5-8-20(18(14)23)6-2-7-20;3-2(4,5)1(6)7/h3-4,9-10,14,18,21,23H,2,5-8,11-12H2,1H3,(H,22,24);(H,6,7)
InChIKeyIUMHCEGJDBINLU-UHFFFAOYSA-N
XLogP3.20
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]adamantane-1-carboxamide
CID 110324808
7-methoxy-3-[[[(1S,2S)-2-methylcyclohexyl]amino]methyl]-1H-quinolin-2-one
CID 864655
3-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,1-dimethylurea
CID 110324804
2-cyclohexyl-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 4156629
4-[(3S)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97209780
7-methoxy-3-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-2-one
CID 95216039
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 652123
2-(4-chlorophenyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324770
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]morpholine-4-carboxamide
CID 110324806
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 110324791
2-(4-ethoxyphenyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324772
N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-2-(oxan-2-yl)acetamide
CID 110609197

Frequently Asked Questions

What is the IUPAC name of 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid (CID 167907646) is 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is COc1ccc2cc(CNCC3CCC4(CCC4)C3O)c(=O)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is IUMHCEGJDBINLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.C2HF3O2/c1-25-16-4-3-13-9-15(19(24)22-17(13)10-16)12-21-11-14-5-8-20(18(14)23)6-2-7-20;3-2(4,5)1(6)7/h3-4,9-10,14,18,21,23H,2,5-8,11-12H2,1H3,(H,22,24);(H,6,7).
What are the key properties of 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid?
3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-hydroxyspiro[3.4]octan-7-yl)methylamino]methyl]-7-methoxy-1H-quinolin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167907646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).