4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid

C15H19N3O4 — CID 122079384

IUPAC4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C15H19N3O4/c19-13-4-1-3-10-9-11(6-7-12(10)18-13)17-15(22)16-8-2-5-14(20)21/h6-7,9H,1-5,8H2,(H,18,19)(H,20,21)(H2,16,17,22)
InChIKeyAHXVJXUXQIYWHF-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.95
Rot. Bonds5

About 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid

4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid (PubChem CID 122079384) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid
PubChem CID122079384
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C15H19N3O4/c19-13-4-1-3-10-9-11(6-7-12(10)18-13)17-15(22)16-8-2-5-14(20)21/h6-7,9H,1-5,8H2,(H,18,19)(H,20,21)(H2,16,17,22)
InChIKeyAHXVJXUXQIYWHF-UHFFFAOYSA-N
XLogP1.95
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)butanamide
CID 119318721
7-amino-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)heptanamide
CID 119775274
1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]-3-phenylurea
CID 110774998
N-(3-hydroxypropyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797707
1-butyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17267646
4-[(2-oxo-1,3-dihydroindol-5-yl)methylamino]butanoic acid
CID 115218605
3-(ethylamino)-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)propanamide
CID 62832872
2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid
CID 120549970
(2S)-2-butylsulfanyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)propanamide
CID 125129942
1-(4-chlorophenyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)urea
CID 30375883
1-(4-chlorophenyl)-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]urea
CID 110774999
4-(methoxymethyl)-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)piperidine-4-carboxamide;hydrochloride
CID 120631048

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid (CID 122079384) is 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid?
The InChIKey is AHXVJXUXQIYWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c19-13-4-1-3-10-9-11(6-7-12(10)18-13)17-15(22)16-8-2-5-14(20)21/h6-7,9H,1-5,8H2,(H,18,19)(H,20,21)(H2,16,17,22).
What are the key properties of 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid?
4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122079384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).