methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate

C21H22ClN3O3 — CID 66647584

IUPACmethyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C21H22ClN3O3/c1-13(21(26)27-2)17-12-25(10-9-23-17)20-15-5-3-4-6-18(15)28-19-8-7-14(22)11-16(19)24-20/h3-8,11,13,17,23H,9-10,12H2,1-2H3/t13-,17+/m1/s1
InChIKeyKBSAKVOAISSPMI-DYVFJYSZSA-N
MW399.88 g/mol
LogP3.61
Rot. Bonds2

About methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate

methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate (PubChem CID 66647584) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
PubChem CID66647584
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Namemethyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C21H22ClN3O3/c1-13(21(26)27-2)17-12-25(10-9-23-17)20-15-5-3-4-6-18(15)28-19-8-7-14(22)11-16(19)24-20/h3-8,11,13,17,23H,9-10,12H2,1-2H3/t13-,17+/m1/s1
InChIKeyKBSAKVOAISSPMI-DYVFJYSZSA-N
XLogP3.61
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
CID 66647442
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]-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
1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one
CID 59822216
(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
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
CID 25134759
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoic acid
CID 66601963
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
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate (CID 66647584) is methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate is COC(=O)[C@H](C)[C@@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1.
What is the InChIKey of methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate?
The InChIKey is KBSAKVOAISSPMI-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(21(26)27-2)17-12-25(10-9-23-17)20-15-5-3-4-6-18(15)28-19-8-7-14(22)11-16(19)24-20/h3-8,11,13,17,23H,9-10,12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate?
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate has a molecular weight of 399.88 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propanoate is sourced from PubChem (CID 66647584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).