(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C13H17NO3 — CID 122438171

IUPAC(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC[C@H]1COc2cc(C(=O)O)ccc2CN1C
InChIInChI=1S/C13H17NO3/c1-3-11-8-17-12-6-9(13(15)16)4-5-10(12)7-14(11)2/h4-6,11H,3,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyWDOINOQEXRKYEQ-NSHDSACASA-N
MW235.28 g/mol
LogP1.99
Rot. Bonds2

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

(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122438171) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122438171
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC[C@H]1COc2cc(C(=O)O)ccc2CN1C
InChIInChI=1S/C13H17NO3/c1-3-11-8-17-12-6-9(13(15)16)4-5-10(12)7-14(11)2/h4-6,11H,3,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyWDOINOQEXRKYEQ-NSHDSACASA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122438171) is (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is CC[C@H]1COc2cc(C(=O)O)ccc2CN1C.
What is the InChIKey of (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is WDOINOQEXRKYEQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-11-8-17-12-6-9(13(15)16)4-5-10(12)7-14(11)2/h4-6,11H,3,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122438171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).