2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid

C25H30ClN3O3 — CID 66647408

IUPAC2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(C(=O)O)C1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C25H30ClN3O3/c1-3-5-12-25(4-2,24(30)31)22-16-29(14-13-27-22)23-18-8-6-7-9-20(18)32-21-11-10-17(26)15-19(21)28-23/h6-11,15,22,27H,3-5,12-14,16H2,1-2H3,(H,30,31)
InChIKeyGEAZVNIGVJICLL-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.47
Rot. Bonds6

About 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid

2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid (PubChem CID 66647408) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid
PubChem CID66647408
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(C(=O)O)C1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C25H30ClN3O3/c1-3-5-12-25(4-2,24(30)31)22-16-29(14-13-27-22)23-18-8-6-7-9-20(18)32-21-11-10-17(26)15-19(21)28-23/h6-11,15,22,27H,3-5,12-14,16H2,1-2H3,(H,30,31)
InChIKeyGEAZVNIGVJICLL-UHFFFAOYSA-N
XLogP5.47
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid with MolForge

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Related Compounds

(2S)-2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylpentanoic acid
CID 66647581
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
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 66602295
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
CID 66647442
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 66647584
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-cyclopentylacetic acid
CID 66650225
[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium
CID 163497391
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
CID 66601963
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 66602055
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 66601915
(2S)-2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-(oxan-4-yl)acetic acid
CID 66649859

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid?
The IUPAC name of 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid (CID 66647408) is 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid is CCCCC(CC)(C(=O)O)C1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1.
What is the InChIKey of 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid?
The InChIKey is GEAZVNIGVJICLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-3-5-12-25(4-2,24(30)31)22-16-29(14-13-27-22)23-18-8-6-7-9-20(18)32-21-11-10-17(26)15-19(21)28-23/h6-11,15,22,27H,3-5,12-14,16H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid?
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid has a molecular weight of 455.99 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid is sourced from PubChem (CID 66647408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).