4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C18H25NO4 — CID 136570130

IUPAC4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCOC(CN1CCOc2c(cccc2C(=O)O)C1)C1CCCC1
InChIInChI=1S/C18H25NO4/c1-22-16(13-5-2-3-6-13)12-19-9-10-23-17-14(11-19)7-4-8-15(17)18(20)21/h4,7-8,13,16H,2-3,5-6,9-12H2,1H3,(H,20,21)
InChIKeyDXFQBPNCZHQIRD-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.78
Rot. Bonds5

About 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 136570130) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID136570130
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCOC(CN1CCOc2c(cccc2C(=O)O)C1)C1CCCC1
InChIInChI=1S/C18H25NO4/c1-22-16(13-5-2-3-6-13)12-19-9-10-23-17-14(11-19)7-4-8-15(17)18(20)21/h4,7-8,13,16H,2-3,5-6,9-12H2,1H3,(H,20,21)
InChIKeyDXFQBPNCZHQIRD-UHFFFAOYSA-N
XLogP2.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid with MolForge

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Related Compounds

4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 138021364
4-[(4-methyl-1,2-thiazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 166291488
4-[(6-methoxy-2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 167860763
4-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 154846012
4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 154846013
4-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 167750844
4-[[1-(2,2-difluorocyclopropyl)pyrazol-3-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 166274346
4-[bis(prop-2-enyl)carbamoyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 166290460
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
CID 77091655

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 136570130) is 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is COC(CN1CCOc2c(cccc2C(=O)O)C1)C1CCCC1.
What is the InChIKey of 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is DXFQBPNCZHQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-22-16(13-5-2-3-6-13)12-19-9-10-23-17-14(11-19)7-4-8-15(17)18(20)21/h4,7-8,13,16H,2-3,5-6,9-12H2,1H3,(H,20,21).
What are the key properties of 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyl-2-methoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 136570130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).