1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid

C15H19NO3 — CID 82624014

IUPAC1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid
SMILESCN1CCCc2ccc3c(c21)C(C(=O)O)CCCO3
InChIInChI=1S/C15H19NO3/c1-16-8-2-4-10-6-7-12-13(14(10)16)11(15(17)18)5-3-9-19-12/h6-7,11H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyDIYSVDIRUAZYFL-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.41
Rot. Bonds1

About 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid

1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid (PubChem CID 82624014) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid
PubChem CID82624014
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid
SMILESCN1CCCc2ccc3c(c21)C(C(=O)O)CCCO3
InChIInChI=1S/C15H19NO3/c1-16-8-2-4-10-6-7-12-13(14(10)16)11(15(17)18)5-3-9-19-12/h6-7,11H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyDIYSVDIRUAZYFL-UHFFFAOYSA-N
XLogP2.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid
CID 82626267
6,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82242134
4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid
CID 82624001
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
CID 82247533
2-(6-methyl-2,3,4,7,8,9-hexahydropyrano[2,3-g]quinolin-4-yl)acetic acid
CID 82623988
2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
CID 61026274
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
2,3-dihydro-1H-indene-1,6-dicarboxylic acid;N,N-dimethylmethanamine
CID 174646210
(29S)-10-chloro-25-methyl-26-oxo-5-oxa-17,25-diazatetracyclo[15.12.2.04,31.07,12]hentriaconta-1(30),2,4(31),7(12),8,10-hexaene-29-carboxylic acid
CID 139477871
5-amino-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazole-3-carboxylic acid
CID 82488713

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid?
The IUPAC name of 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid (CID 82624014) is 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid.
What is the SMILES notation for 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid?
The canonical SMILES for 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid is CN1CCCc2ccc3c(c21)C(C(=O)O)CCCO3.
What is the InChIKey of 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid?
The InChIKey is DIYSVDIRUAZYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16-8-2-4-10-6-7-12-13(14(10)16)11(15(17)18)5-3-9-19-12/h6-7,11H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid?
1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid is sourced from PubChem (CID 82624014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).