3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid

C16H19NO4 — CID 103550512

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCOc3ccccc3C2)C1
InChIInChI=1S/C16H19NO4/c18-15(11-5-6-12(9-11)16(19)20)17-7-8-21-14-4-2-1-3-13(14)10-17/h1-4,11-12H,5-10H2,(H,19,20)
InChIKeyKGOIZTMLLCSKBV-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.91
Rot. Bonds2

About 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid

3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 103550512) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID103550512
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCOc3ccccc3C2)C1
InChIInChI=1S/C16H19NO4/c18-15(11-5-6-12(9-11)16(19)20)17-7-8-21-14-4-2-1-3-13(14)10-17/h1-4,11-12H,5-10H2,(H,19,20)
InChIKeyKGOIZTMLLCSKBV-UHFFFAOYSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,3S)-3-aminocyclopentyl]-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 124515765
(2-aminocyclopentyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 64824026
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[(2S)-1-[(1R,2R)-2-methylcyclopropanecarbonyl]piperidin-2-yl]methanone
CID 124742456
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid
CID 124606569
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopentane-1-carboxylic acid
CID 55160402
4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-1-prop-2-enylpyrrolidin-2-one
CID 131946642
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
(3R)-1-(3,4-dihydro-2H-chromene-3-carbonyl)piperidine-3-carboxylic acid
CID 81126614
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid (CID 103550512) is 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCOc3ccccc3C2)C1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is KGOIZTMLLCSKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(11-5-6-12(9-11)16(19)20)17-7-8-21-14-4-2-1-3-13(14)10-17/h1-4,11-12H,5-10H2,(H,19,20).
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid?
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103550512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).