2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid

C21H22ClN3O3 — CID 66601963

IUPAC2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CCN1
InChIInChI=1S/C21H22ClN3O3/c1-2-14(21(26)27)17-12-25(10-9-23-17)20-15-11-13(22)7-8-18(15)28-19-6-4-3-5-16(19)24-20/h3-8,11,14,17,23H,2,9-10,12H2,1H3,(H,26,27)
InChIKeyNWHANGAOSVVISB-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.91
Rot. Bonds3

About 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid

2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid (PubChem CID 66601963) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
PubChem CID66601963
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
SMILESCCC(C(=O)O)C1CN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CCN1
InChIInChI=1S/C21H22ClN3O3/c1-2-14(21(26)27)17-12-25(10-9-23-17)20-15-11-13(22)7-8-18(15)28-19-6-4-3-5-16(19)24-20/h3-8,11,14,17,23H,2,9-10,12H2,1H3,(H,26,27)
InChIKeyNWHANGAOSVVISB-UHFFFAOYSA-N
XLogP3.91
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
CID 66647442
ethyl (2S)-2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 25134524
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-cyclopentylacetic acid
CID 66650225
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 66647584
(2S)-2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-(oxan-4-yl)acetic acid
CID 66649859
(2R)-2-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
CID 66647816
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
CID 25134759
1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one
CID 59822216
(2S)-2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylpentanoic acid
CID 66647581
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid
CID 66647408
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 66602295
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid?
The IUPAC name of 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid (CID 66601963) is 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid.
What is the SMILES notation for 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid?
The canonical SMILES for 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid is CCC(C(=O)O)C1CN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CCN1.
What is the InChIKey of 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid?
The InChIKey is NWHANGAOSVVISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-2-14(21(26)27)17-12-25(10-9-23-17)20-15-11-13(22)7-8-18(15)28-19-6-4-3-5-16(19)24-20/h3-8,11,14,17,23H,2,9-10,12H2,1H3,(H,26,27).
What are the key properties of 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid?
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid has a molecular weight of 399.88 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid is sourced from PubChem (CID 66601963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).