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

C19H18ClN3O3 — CID 25134759

IUPAC2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C19H18ClN3O3/c20-12-5-6-17-15(9-12)22-19(14-3-1-2-4-16(14)26-17)23-8-7-21-13(11-23)10-18(24)25/h1-6,9,13,21H,7-8,10-11H2,(H,24,25)/t13-/m0/s1
InChIKeyXPXGQKXVEWCFFD-ZDUSSCGKSA-N
MW371.82 g/mol
LogP3.27
Rot. Bonds2

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

2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid (PubChem CID 25134759) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
PubChem CID25134759
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C19H18ClN3O3/c20-12-5-6-17-15(9-12)22-19(14-3-1-2-4-16(14)26-17)23-8-7-21-13(11-23)10-18(24)25/h1-6,9,13,21H,7-8,10-11H2,(H,24,25)/t13-/m0/s1
InChIKeyXPXGQKXVEWCFFD-ZDUSSCGKSA-N
XLogP3.27
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
CID 66601570
[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium
CID 163497391
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-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-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 66602055
(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)-1-(cyclopropylmethyl)piperazin-2-yl]acetic acid
CID 66601998
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid (CID 25134759) is 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid is O=C(O)C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1.
What is the InChIKey of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid?
The InChIKey is XPXGQKXVEWCFFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c20-12-5-6-17-15(9-12)22-19(14-3-1-2-4-16(14)26-17)23-8-7-21-13(11-23)10-18(24)25/h1-6,9,13,21H,7-8,10-11H2,(H,24,25)/t13-/m0/s1.
What are the key properties of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid?
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid has a molecular weight of 371.82 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 25134759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).