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

C22H22ClF3N4O3 — CID 66602055

IUPAC2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESO=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)NCC(O)C(F)(F)F
InChIInChI=1S/C22H22ClF3N4O3/c23-13-5-6-18-16(9-13)29-21(15-3-1-2-4-17(15)33-18)30-8-7-27-14(12-30)10-20(32)28-11-19(31)22(24,25)26/h1-6,9,14,19,27,31H,7-8,10-12H2,(H,28,32)/t14-,19?/m0/s1
InChIKeySQZVTVGVVKNGLP-KTQQKIMGSA-N
MW482.89 g/mol
LogP3.23
Rot. Bonds4

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

2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 66602055) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID66602055
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Name2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESO=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)NCC(O)C(F)(F)F
InChIInChI=1S/C22H22ClF3N4O3/c23-13-5-6-18-16(9-13)29-21(15-3-1-2-4-17(15)33-18)30-8-7-27-14(12-30)10-20(32)28-11-19(31)22(24,25)26/h1-6,9,14,19,27,31H,7-8,10-12H2,(H,28,32)/t14-,19?/m0/s1
InChIKeySQZVTVGVVKNGLP-KTQQKIMGSA-N
XLogP3.23
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(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-[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-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
CID 66601570
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
CID 66647584
(2S)-2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylpentanoic acid
CID 66647581
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
CID 66647442
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-ethylhexanoic acid
CID 66647408
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-2-cyclopentylacetic acid
CID 66650225

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 66602055) is 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is O=C(C[C@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1)NCC(O)C(F)(F)F.
What is the InChIKey of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is SQZVTVGVVKNGLP-KTQQKIMGSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c23-13-5-6-18-16(9-13)29-21(15-3-1-2-4-17(15)33-18)30-8-7-27-14(12-30)10-20(32)28-11-19(31)22(24,25)26/h1-6,9,14,19,27,31H,7-8,10-12H2,(H,28,32)/t14-,19?/m0/s1.
What are the key properties of 2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 482.89 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 66602055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).