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

C11H11NO4 — CID 94976840

IUPAC(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
SMILESC[C@H]1COc2cc(C(=O)O)ccc2NC1=O
InChIInChI=1S/C11H11NO4/c1-6-5-16-9-4-7(11(14)15)2-3-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyITGCNXLGYODINI-LURJTMIESA-N
MW221.21 g/mol
LogP1.35
Rot. Bonds1

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

(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid (PubChem CID 94976840) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
PubChem CID94976840
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
SMILESC[C@H]1COc2cc(C(=O)O)ccc2NC1=O
InChIInChI=1S/C11H11NO4/c1-6-5-16-9-4-7(11(14)15)2-3-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyITGCNXLGYODINI-LURJTMIESA-N
XLogP1.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid?
The IUPAC name of (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid (CID 94976840) is (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid is C[C@H]1COc2cc(C(=O)O)ccc2NC1=O.
What is the InChIKey of (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid?
The InChIKey is ITGCNXLGYODINI-LURJTMIESA-N. The full InChI is InChI=1S/C11H11NO4/c1-6-5-16-9-4-7(11(14)15)2-3-8(9)12-10(6)13/h2-4,6H,5H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid?
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 94976840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).