3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid

C13H17NO3 — CID 122438022

IUPAC3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
SMILESCC(C)C1COc2cc(C(=O)O)ccc2CN1
InChIInChI=1S/C13H17NO3/c1-8(2)11-7-17-12-5-9(13(15)16)3-4-10(12)6-14-11/h3-5,8,11,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyPAFKVSRTLCMRNR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.89
Rot. Bonds2

About 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid

3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid (PubChem CID 122438022) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
PubChem CID122438022
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
SMILESCC(C)C1COc2cc(C(=O)O)ccc2CN1
InChIInChI=1S/C13H17NO3/c1-8(2)11-7-17-12-5-9(13(15)16)3-4-10(12)6-14-11/h3-5,8,11,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyPAFKVSRTLCMRNR-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
(3R)-4-acetyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440366
(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158942323
3-methyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 83980285
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxylic acid
CID 122438236
(3S)-3-ethyl-4-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122438171
3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 84690366
methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161168898
(3R)-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxylic acid;hydrochloride
CID 118657995
3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylic acid
CID 84628137
(3S)-4-acetyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439866

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid?
The IUPAC name of 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid (CID 122438022) is 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid is CC(C)C1COc2cc(C(=O)O)ccc2CN1.
What is the InChIKey of 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid?
The InChIKey is PAFKVSRTLCMRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)11-7-17-12-5-9(13(15)16)3-4-10(12)6-14-11/h3-5,8,11,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid?
3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid is sourced from PubChem (CID 122438022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).