(3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid

C12H11NO3 — CID 154995185

IUPAC(3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid
SMILESC#C[C@H]1CNc2ccc(C(=O)O)cc2OC1
InChIInChI=1S/C12H11NO3/c1-2-8-6-13-10-4-3-9(12(14)15)5-11(10)16-7-8/h1,3-5,8,13H,6-7H2,(H,14,15)/t8-/m0/s1
InChIKeyXIDFPRZCXNLNAZ-QMMMGPOBSA-N
MW217.22 g/mol
LogP1.44
Rot. Bonds1

About (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid

(3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid (PubChem CID 154995185) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid
PubChem CID154995185
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid
SMILESC#C[C@H]1CNc2ccc(C(=O)O)cc2OC1
InChIInChI=1S/C12H11NO3/c1-2-8-6-13-10-4-3-9(12(14)15)5-11(10)16-7-8/h1,3-5,8,13H,6-7H2,(H,14,15)/t8-/m0/s1
InChIKeyXIDFPRZCXNLNAZ-QMMMGPOBSA-N
XLogP1.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
3-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84626822
(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55294350
1-oxo-2,3,3a,4-tetrahydroimidazo[5,1-c][1,4]benzoxazine-8-carboxylic acid
CID 22752339
(3R)-3-hydroxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 124707891
(3R)-3-amino-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
CID 131173194
3-cyclohexyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 116837602
2-sulfanyl-2,3-dihydro-1,3-benzoxazole-6-carboxylic acid
CID 163469810
3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 82790802
8-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 59020663
3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122438022

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid?
The IUPAC name of (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid (CID 154995185) is (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid?
The canonical SMILES for (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid is C#C[C@H]1CNc2ccc(C(=O)O)cc2OC1.
What is the InChIKey of (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid?
The InChIKey is XIDFPRZCXNLNAZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-8-6-13-10-4-3-9(12(14)15)5-11(10)16-7-8/h1,3-5,8,13H,6-7H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid?
(3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethynyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 154995185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).