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

C12H14N2O5 — CID 122437823

IUPAC(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7-6-19-10-4-8(11(15)13-18)2-3-9(10)5-14(7)12(16)17/h2-4,7,18H,5-6H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyDNWDUFBLUGNRKU-ZETCQYMHSA-N
MW266.25 g/mol
LogP1.07
Rot. Bonds1

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

(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid (PubChem CID 122437823) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
PubChem CID122437823
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)O
InChIInChI=1S/C12H14N2O5/c1-7-6-19-10-4-8(11(15)13-18)2-3-9(10)5-14(7)12(16)17/h2-4,7,18H,5-6H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyDNWDUFBLUGNRKU-ZETCQYMHSA-N
XLogP1.07
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid?
The IUPAC name of (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid (CID 122437823) is (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid.
What is the SMILES notation for (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid?
The canonical SMILES for (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid is C[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)O.
What is the InChIKey of (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid?
The InChIKey is DNWDUFBLUGNRKU-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-6-19-10-4-8(11(15)13-18)2-3-9(10)5-14(7)12(16)17/h2-4,7,18H,5-6H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid?
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid is sourced from PubChem (CID 122437823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).