2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C23H27ClN4O4 — CID 25135225

IUPAC2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)NCCOCCO
InChIInChI=1S/C23H27ClN4O4/c24-16-5-6-21-19(13-16)27-23(18-3-1-2-4-20(18)32-21)28-9-7-25-17(15-28)14-22(30)26-8-11-31-12-10-29/h1-6,13,17,25,29H,7-12,14-15H2,(H,26,30)/t17-/m0/s1
InChIKeyIQMGJOYUTTWZEB-KRWDZBQOSA-N
MW458.95 g/mol
LogP2.31
Rot. Bonds7

About 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 25135225) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID25135225
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESO=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)NCCOCCO
InChIInChI=1S/C23H27ClN4O4/c24-16-5-6-21-19(13-16)27-23(18-3-1-2-4-20(18)32-21)28-9-7-25-17(15-28)14-22(30)26-8-11-31-12-10-29/h1-6,13,17,25,29H,7-12,14-15H2,(H,26,30)/t17-/m0/s1
InChIKeyIQMGJOYUTTWZEB-KRWDZBQOSA-N
XLogP2.31
TPSA95.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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]acetic acid
CID 25134759
1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one
CID 59822216
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-(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
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
CID 66647442
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-ethylhexanoic acid
CID 66647408
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 25135225) is 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is O=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)NCCOCCO.
What is the InChIKey of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is IQMGJOYUTTWZEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c24-16-5-6-21-19(13-16)27-23(18-3-1-2-4-20(18)32-21)28-9-7-25-17(15-28)14-22(30)26-8-11-31-12-10-29/h1-6,13,17,25,29H,7-12,14-15H2,(H,26,30)/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 458.95 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 25135225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).