(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid

C11H13NO3 — CID 122440187

IUPAC(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
SMILESC[C@@H]1NCCOc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO3/c1-7-9-3-2-8(11(13)14)6-10(9)15-5-4-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyQLFYJYFIAMGNCR-ZETCQYMHSA-N
MW207.23 g/mol
LogP1.43
Rot. Bonds1

About (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid

(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122440187) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122440187
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
SMILESC[C@@H]1NCCOc2cc(C(=O)O)ccc21
InChIInChI=1S/C11H13NO3/c1-7-9-3-2-8(11(13)14)6-10(9)15-5-4-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyQLFYJYFIAMGNCR-ZETCQYMHSA-N
XLogP1.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid (CID 122440187) is (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid is C[C@@H]1NCCOc2cc(C(=O)O)ccc21.
What is the InChIKey of (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is QLFYJYFIAMGNCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7-9-3-2-8(11(13)14)6-10(9)15-5-4-12-7/h2-3,6-7,12H,4-5H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid?
(5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122440187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).