(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

C26H29ClN4O3 — CID 66647816

IUPAC(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
SMILESO=C(O)[C@H](C1CN2CCC1CC2)[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C26H29ClN4O3/c27-17-5-6-23-20(13-17)29-25(18-3-1-2-4-22(18)34-23)31-12-9-28-21(15-31)24(26(32)33)19-14-30-10-7-16(19)8-11-30/h1-6,13,16,19,21,24,28H,7-12,14-15H2,(H,32,33)/t19?,21-,24-/m1/s1
InChIKeyVSDACNDEJJUNSS-JNKRKRSOSA-N
MW481.00 g/mol
LogP3.84
Rot. Bonds3

About (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

(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 (PubChem CID 66647816) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66647816
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name(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
SMILESO=C(O)[C@H](C1CN2CCC1CC2)[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C26H29ClN4O3/c27-17-5-6-23-20(13-17)29-25(18-3-1-2-4-22(18)34-23)31-12-9-28-21(15-31)24(26(32)33)19-14-30-10-7-16(19)8-11-30/h1-6,13,16,19,21,24,28H,7-12,14-15H2,(H,32,33)/t19?,21-,24-/m1/s1
InChIKeyVSDACNDEJJUNSS-JNKRKRSOSA-N
XLogP3.84
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-cyclopentylacetic acid
CID 66650225
(2S)-2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-(oxan-4-yl)acetic acid
CID 66649859
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 66647584
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
CID 25134759
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
CID 66647442
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
CID 66601963
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
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]-N-(2-hydroxyethyl)-N-methylacetamide
CID 66602295
[(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-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid
CID 66647408

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H](C1CN2CCC1CC2)[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1.
What is the InChIKey of (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?
The InChIKey is VSDACNDEJJUNSS-JNKRKRSOSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c27-17-5-6-23-20(13-17)29-25(18-3-1-2-4-22(18)34-23)31-12-9-28-21(15-31)24(26(32)33)19-14-30-10-7-16(19)8-11-30/h1-6,13,16,19,21,24,28H,7-12,14-15H2,(H,32,33)/t19?,21-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.00 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66647816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).