4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C17H24N2O3 — CID 138021364

IUPAC4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCN1CCCC1CCN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C17H24N2O3/c1-18-8-3-5-14(18)7-9-19-10-11-22-16-13(12-19)4-2-6-15(16)17(20)21/h2,4,6,14H,3,5,7-12H2,1H3,(H,20,21)
InChIKeyPRDHEJDSUYOMEL-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.06
Rot. Bonds4

About 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 138021364) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID138021364
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCN1CCCC1CCN1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C17H24N2O3/c1-18-8-3-5-14(18)7-9-19-10-11-22-16-13(12-19)4-2-6-15(16)17(20)21/h2,4,6,14H,3,5,7-12H2,1H3,(H,20,21)
InChIKeyPRDHEJDSUYOMEL-UHFFFAOYSA-N
XLogP2.06
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid with MolForge

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Related Compounds

4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 136570130
4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95205840
9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 95204663
4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 154846013
4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 167860763
4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 166291488
4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 167750844
2-[2-(1-methylpiperidin-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524044
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 166274346
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
3-(9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-amine
CID 84623732

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 138021364) is 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is CN1CCCC1CCN1CCOc2c(cccc2C(=O)O)C1.
What is the InChIKey of 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is PRDHEJDSUYOMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-18-8-3-5-14(18)7-9-19-10-11-22-16-13(12-19)4-2-6-15(16)17(20)21/h2,4,6,14H,3,5,7-12H2,1H3,(H,20,21).
What are the key properties of 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 138021364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).