4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

C21H30N2O4 — CID 135389932

IUPAC4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCCN3CCCC3=O)c2CC1
InChIInChI=1S/C21H30N2O4/c24-20-7-2-12-23(20)13-4-16-27-19-6-1-5-17-9-14-22(15-10-18(17)19)11-3-8-21(25)26/h1,5-6H,2-4,7-16H2,(H,25,26)
InChIKeyJFBZHLXWPVUQEG-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.34
Rot. Bonds9

About 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid

4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (PubChem CID 135389932) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
PubChem CID135389932
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2cccc(OCCCN3CCCC3=O)c2CC1
InChIInChI=1S/C21H30N2O4/c24-20-7-2-12-23(20)13-4-16-27-19-6-1-5-17-9-14-22(15-10-18(17)19)11-3-8-21(25)26/h1,5-6H,2-4,7-16H2,(H,25,26)
InChIKeyJFBZHLXWPVUQEG-UHFFFAOYSA-N
XLogP2.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2-phenoxyethoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 137442291
1-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]pyrrolidin-2-one
CID 94698119
4-(6-octoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 130293506
4-(6-hexoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butanoic acid
CID 135389950
4-[6-[[(1R,2S)-2-phenylcyclopropyl]methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid
CID 135389933
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
3-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propanoic acid
CID 135389960
1-(3-anilinooxypropyl)pyrrolidin-2-one
CID 87356449
1-[2-(2-acetylphenoxy)ethyl]pyrrolidin-2-one
CID 62019351
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 141020951
1-[4-[3-(2-oxopyrrolidin-1-yl)propoxy]butyl]pyrrolidin-2-one
CID 67634239

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The IUPAC name of 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid (CID 135389932) is 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is O=C(O)CCCN1CCc2cccc(OCCCN3CCCC3=O)c2CC1.
What is the InChIKey of 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
The InChIKey is JFBZHLXWPVUQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c24-20-7-2-12-23(20)13-4-16-27-19-6-1-5-17-9-14-22(15-10-18(17)19)11-3-8-21(25)26/h1,5-6H,2-4,7-16H2,(H,25,26).
What are the key properties of 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid?
4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(2-oxopyrrolidin-1-yl)propoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butanoic acid is sourced from PubChem (CID 135389932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).