(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

C15H19NO4 — CID 122440366

IUPAC(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC(=O)N1Cc2ccc(C(=O)O)cc2OC[C@H]1C(C)C
InChIInChI=1S/C15H19NO4/c1-9(2)13-8-20-14-6-11(15(18)19)4-5-12(14)7-16(13)10(3)17/h4-6,9,13H,7-8H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyCXXRZFRVGWPDFE-ZDUSSCGKSA-N
MW277.32 g/mol
LogP2.15
Rot. Bonds2

About (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid

(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122440366) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122440366
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
SMILESCC(=O)N1Cc2ccc(C(=O)O)cc2OC[C@H]1C(C)C
InChIInChI=1S/C15H19NO4/c1-9(2)13-8-20-14-6-11(15(18)19)4-5-12(14)7-16(13)10(3)17/h4-6,9,13H,7-8H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyCXXRZFRVGWPDFE-ZDUSSCGKSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid (CID 122440366) is (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is CC(=O)N1Cc2ccc(C(=O)O)cc2OC[C@H]1C(C)C.
What is the InChIKey of (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is CXXRZFRVGWPDFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(2)13-8-20-14-6-11(15(18)19)4-5-12(14)7-16(13)10(3)17/h4-6,9,13H,7-8H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid?
(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122440366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).