2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid

C18H18N2O4 — CID 18378606

IUPAC2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid
SMILESCOc1cc(C(=O)N2CCCCc3ccncc32)ccc1C(=O)O
InChIInChI=1S/C18H18N2O4/c1-24-16-10-13(5-6-14(16)18(22)23)17(21)20-9-3-2-4-12-7-8-19-11-15(12)20/h5-8,10-11H,2-4,9H2,1H3,(H,22,23)
InChIKeyISVLOSACBCINBM-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.77
Rot. Bonds3

About 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid

2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid (PubChem CID 18378606) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid
PubChem CID18378606
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid
SMILESCOc1cc(C(=O)N2CCCCc3ccncc32)ccc1C(=O)O
InChIInChI=1S/C18H18N2O4/c1-24-16-10-13(5-6-14(16)18(22)23)17(21)20-9-3-2-4-12-7-8-19-11-15(12)20/h5-8,10-11H,2-4,9H2,1H3,(H,22,23)
InChIKeyISVLOSACBCINBM-UHFFFAOYSA-N
XLogP2.77
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid?
The IUPAC name of 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid (CID 18378606) is 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid is COc1cc(C(=O)N2CCCCc3ccncc32)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid?
The InChIKey is ISVLOSACBCINBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-24-16-10-13(5-6-14(16)18(22)23)17(21)20-9-3-2-4-12-7-8-19-11-15(12)20/h5-8,10-11H,2-4,9H2,1H3,(H,22,23).
What are the key properties of 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid?
2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)benzoic acid is sourced from PubChem (CID 18378606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).