2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid

C16H21NO3 — CID 82626267

IUPAC2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid
SMILESCN1CCCc2c1ccc1c2C(CC(=O)O)CCCO1
InChIInChI=1S/C16H21NO3/c1-17-8-2-5-12-13(17)6-7-14-16(12)11(10-15(18)19)4-3-9-20-14/h6-7,11H,2-5,8-10H2,1H3,(H,18,19)
InChIKeyOFRSUJSHWAJLHG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.80
Rot. Bonds2

About 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid

2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid (PubChem CID 82626267) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid
PubChem CID82626267
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid
SMILESCN1CCCc2c1ccc1c2C(CC(=O)O)CCCO1
InChIInChI=1S/C16H21NO3/c1-17-8-2-5-12-13(17)6-7-14-16(12)11(10-15(18)19)4-3-9-20-14/h6-7,11H,2-5,8-10H2,1H3,(H,18,19)
InChIKeyOFRSUJSHWAJLHG-UHFFFAOYSA-N
XLogP2.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid with MolForge

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Related Compounds

2-(1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinolin-11-yl)acetic acid
CID 82626268
2-(1-methyl-2,3,4,8,9,10-hexahydropyrano[2,3-h]quinolin-10-yl)acetic acid
CID 82623990
4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid
CID 82624001
2-(6-methyl-2,3,4,7,8,9-hexahydropyrano[2,3-g]quinolin-4-yl)acetic acid
CID 82623988
1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid
CID 82624014
(2R)-3-methylbutan-2-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
CID 25143058
2-(5,8-dichloro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 82626089
2-(6-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 83838175
2-(5,7-dichloro-1-methyl-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 82626086
2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid
CID 134221580
(1S)-2,3-dihydro-1H-inden-1-amine;2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]acetic acid
CID 25143055
2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 82083096

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid?
The IUPAC name of 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid (CID 82626267) is 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid is CN1CCCc2c1ccc1c2C(CC(=O)O)CCCO1.
What is the InChIKey of 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid?
The InChIKey is OFRSUJSHWAJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-8-2-5-12-13(17)6-7-14-16(12)11(10-15(18)19)4-3-9-20-14/h6-7,11H,2-5,8-10H2,1H3,(H,18,19).
What are the key properties of 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid?
2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid has a molecular weight of 275.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid is sourced from PubChem (CID 82626267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).