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

C15H19NO3 — CID 82624001

IUPAC4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid
SMILESCN1CCCc2c1ccc1c2CC(C(=O)O)CCO1
InChIInChI=1S/C15H19NO3/c1-16-7-2-3-11-12-9-10(15(17)18)6-8-19-14(12)5-4-13(11)16/h4-5,10H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyCCJJGKUQAGXNLA-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.09
Rot. Bonds1

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

4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid (PubChem CID 82624001) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid
PubChem CID82624001
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid
SMILESCN1CCCc2c1ccc1c2CC(C(=O)O)CCO1
InChIInChI=1S/C15H19NO3/c1-16-7-2-3-11-12-9-10(15(17)18)6-8-19-14(12)5-4-13(11)16/h4-5,10H,2-3,6-9H2,1H3,(H,17,18)
InChIKeyCCJJGKUQAGXNLA-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-(4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinolin-11-yl)acetic acid
CID 82626267
5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid
CID 82624460
1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid
CID 82624014
2-(6-methyl-2,3,4,7,8,9-hexahydropyrano[2,3-g]quinolin-4-yl)acetic acid
CID 82623988
4-(4-methyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl)morpholine-3-carboxylic acid
CID 167817659
2-(1-methyl-2,3,4,8,9,10-hexahydropyrano[2,3-h]quinolin-10-yl)acetic acid
CID 82623990
4-methyl-4-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]cyclohexane-1-carboxylic acid
CID 154994157
1-[3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82073200
2-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoacetic acid
CID 117375678
2-(1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinolin-11-yl)acetic acid
CID 82626268
2-oxooxane-4-carboxylic acid
CID 69173486
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid?
The IUPAC name of 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid (CID 82624001) is 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid.
What is the SMILES notation for 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid?
The canonical SMILES for 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid is CN1CCCc2c1ccc1c2CC(C(=O)O)CCO1.
What is the InChIKey of 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid?
The InChIKey is CCJJGKUQAGXNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16-7-2-3-11-12-9-10(15(17)18)6-8-19-14(12)5-4-13(11)16/h4-5,10H,2-3,6-9H2,1H3,(H,17,18).
What are the key properties of 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid?
4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid is sourced from PubChem (CID 82624001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).