6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid

C14H16N2O4 — CID 67242605

IUPAC6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
SMILESCOc1cc2[nH]ccc2c2c1OCCN(C(=O)O)C2C
InChIInChI=1S/C14H16N2O4/c1-8-12-9-3-4-15-10(9)7-11(19-2)13(12)20-6-5-16(8)14(17)18/h3-4,7-8,15H,5-6H2,1-2H3,(H,17,18)
InChIKeyNWFULSHLQXIANT-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.61
Rot. Bonds1

About 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid

6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid (PubChem CID 67242605) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
PubChem CID67242605
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid
SMILESCOc1cc2[nH]ccc2c2c1OCCN(C(=O)O)C2C
InChIInChI=1S/C14H16N2O4/c1-8-12-9-3-4-15-10(9)7-11(19-2)13(12)20-6-5-16(8)14(17)18/h3-4,7-8,15H,5-6H2,1-2H3,(H,17,18)
InChIKeyNWFULSHLQXIANT-UHFFFAOYSA-N
XLogP2.61
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid?
The IUPAC name of 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid (CID 67242605) is 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid.
What is the SMILES notation for 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid?
The canonical SMILES for 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid is COc1cc2[nH]ccc2c2c1OCCN(C(=O)O)C2C.
What is the InChIKey of 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid?
The InChIKey is NWFULSHLQXIANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8-12-9-3-4-15-10(9)7-11(19-2)13(12)20-6-5-16(8)14(17)18/h3-4,7-8,15H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid?
6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-1,3,4,8-tetrahydropyrrolo[3,2-g][1,4]benzoxazepine-2-carboxylic acid is sourced from PubChem (CID 67242605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).