(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C14H19NO3 — CID 164631438

IUPAC(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)CN1CCOc2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C14H19NO3/c1-10(2)9-15-7-8-18-12-6-4-3-5-11(12)13(15)14(16)17/h3-6,10,13H,7-9H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyWRAWJUWPUKPEHY-CYBMUJFWSA-N
MW249.31 g/mol
LogP2.16
Rot. Bonds3

About (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 164631438) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID164631438
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESCC(C)CN1CCOc2ccccc2[C@@H]1C(=O)O
InChIInChI=1S/C14H19NO3/c1-10(2)9-15-7-8-18-12-6-4-3-5-11(12)13(15)14(16)17/h3-6,10,13H,7-9H2,1-2H3,(H,16,17)/t13-/m1/s1
InChIKeyWRAWJUWPUKPEHY-CYBMUJFWSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 164631438) is (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is CC(C)CN1CCOc2ccccc2[C@@H]1C(=O)O.
What is the InChIKey of (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is WRAWJUWPUKPEHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)9-15-7-8-18-12-6-4-3-5-11(12)13(15)14(16)17/h3-6,10,13H,7-9H2,1-2H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 164631438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).