[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium

C23H26ClN4O3+ — CID 163497391

IUPAC[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium
SMILESO=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)N1CC[C@@H]([OH2+])C1
InChIInChI=1S/C23H25ClN4O3/c24-15-5-6-21-19(11-15)26-23(18-3-1-2-4-20(18)31-21)28-10-8-25-16(13-28)12-22(30)27-9-7-17(29)14-27/h1-6,11,16-17,25,29H,7-10,12-14H2/p+1/t16-,17+/m0/s1
InChIKeyCRWWFWDZGIELJS-DLBZAZTESA-O
MW441.94 g/mol
LogP2.51
Rot. Bonds2

About [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium

[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium (PubChem CID 163497391) has the molecular formula C23H26ClN4O3+ and a molecular weight of 441.94 g/mol. Its IUPAC name is [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium.

Molecular Properties

Compound Name[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium
PubChem CID163497391
Molecular FormulaC23H26ClN4O3+
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC Name[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium
SMILESO=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)N1CC[C@@H]([OH2+])C1
InChIInChI=1S/C23H25ClN4O3/c24-15-5-6-21-19(11-15)26-23(18-3-1-2-4-20(18)31-21)28-10-8-25-16(13-28)12-22(30)27-9-7-17(29)14-27/h1-6,11,16-17,25,29H,7-10,12-14H2/p+1/t16-,17+/m0/s1
InChIKeyCRWWFWDZGIELJS-DLBZAZTESA-O
XLogP2.51
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 25135225
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
CID 66601570
(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-cyclopentylacetic acid
CID 66650225
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid
CID 66647408
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 66647584
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
CID 66647442

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium?
The IUPAC name of [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium (CID 163497391) is [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium.
What is the SMILES notation for [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium?
The canonical SMILES for [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium is O=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)N1CC[C@@H]([OH2+])C1.
What is the InChIKey of [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium?
The InChIKey is CRWWFWDZGIELJS-DLBZAZTESA-O. The full InChI is InChI=1S/C23H25ClN4O3/c24-15-5-6-21-19(11-15)26-23(18-3-1-2-4-20(18)31-21)28-10-8-25-16(13-28)12-22(30)27-9-7-17(29)14-27/h1-6,11,16-17,25,29H,7-10,12-14H2/p+1/t16-,17+/m0/s1.
What are the key properties of [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium?
[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium has a molecular weight of 441.94 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium is sourced from PubChem (CID 163497391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).