2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid

C15H22N4O3 — CID 123554068

IUPAC2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2ccc3c(n2)OCCNC3)CC1
InChIInChI=1S/C15H22N4O3/c1-11(15(20)21)18-5-7-19(8-6-18)13-3-2-12-10-16-4-9-22-14(12)17-13/h2-3,11,16H,4-10H2,1H3,(H,20,21)
InChIKeyRTUIIACXIAQCNM-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.16
Rot. Bonds3

About 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid

2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid (PubChem CID 123554068) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid
PubChem CID123554068
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2ccc3c(n2)OCCNC3)CC1
InChIInChI=1S/C15H22N4O3/c1-11(15(20)21)18-5-7-19(8-6-18)13-3-2-12-10-16-4-9-22-14(12)17-13/h2-3,11,16H,4-10H2,1H3,(H,20,21)
InChIKeyRTUIIACXIAQCNM-UHFFFAOYSA-N
XLogP0.16
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[4-(3-phenylpropyl)piperazin-1-yl]-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride
CID 67279790
(2R)-2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 94781788
N-butan-2-yl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine;dihydrobromide
CID 67279766
8-(2-ethylpiperidin-1-yl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrobromide
CID 67280231
8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 87337020
8-(2-chlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 87336845
2-(4-pyrazin-2-ylpiperazin-1-yl)propanoic acid
CID 62311866
2-[4-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958753
8-(1-methoxypropan-2-yloxy)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
CID 90773347
2-[4-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958750
8-cyclopropyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;dihydrochloride
CID 67279430
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]propanoic acid
CID 82167536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid (CID 123554068) is 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(c2ccc3c(n2)OCCNC3)CC1.
What is the InChIKey of 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid?
The InChIKey is RTUIIACXIAQCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11(15(20)21)18-5-7-19(8-6-18)13-3-2-12-10-16-4-9-22-14(12)17-13/h2-3,11,16H,4-10H2,1H3,(H,20,21).
What are the key properties of 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid?
2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid has a molecular weight of 306.37 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 123554068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).