2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid

C16H16N2O3 — CID 90329614

IUPAC2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid
SMILESCc1cc(-c2ccc3c(n2)OCCNC3)ccc1C(=O)O
InChIInChI=1S/C16H16N2O3/c1-10-8-11(2-4-13(10)16(19)20)14-5-3-12-9-17-6-7-21-15(12)18-14/h2-5,8,17H,6-7,9H2,1H3,(H,19,20)
InChIKeyBMRYIKCIRIZNJI-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.24
Rot. Bonds2

About 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid

2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid (PubChem CID 90329614) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid
PubChem CID90329614
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid
SMILESCc1cc(-c2ccc3c(n2)OCCNC3)ccc1C(=O)O
InChIInChI=1S/C16H16N2O3/c1-10-8-11(2-4-13(10)16(19)20)14-5-3-12-9-17-6-7-21-15(12)18-14/h2-5,8,17H,6-7,9H2,1H3,(H,19,20)
InChIKeyBMRYIKCIRIZNJI-UHFFFAOYSA-N
XLogP2.24
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid?
The IUPAC name of 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid (CID 90329614) is 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid.
What is the SMILES notation for 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid?
The canonical SMILES for 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid is Cc1cc(-c2ccc3c(n2)OCCNC3)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid?
The InChIKey is BMRYIKCIRIZNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-8-11(2-4-13(10)16(19)20)14-5-3-12-9-17-6-7-21-15(12)18-14/h2-5,8,17H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid?
2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)benzoic acid is sourced from PubChem (CID 90329614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).