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

C22H24ClN3O3 — CID 66647442

IUPACmethyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
SMILESCC[C@@H](C(=O)OC)[C@@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C22H24ClN3O3/c1-3-15(22(27)28-2)18-13-26(11-10-24-18)21-16-6-4-5-7-19(16)29-20-9-8-14(23)12-17(20)25-21/h4-9,12,15,18,24H,3,10-11,13H2,1-2H3/t15-,18+/m1/s1
InChIKeyLEEBQRNWFWRZEY-QAPCUYQASA-N
MW413.91 g/mol
LogP4.00
Rot. Bonds3

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

methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate (PubChem CID 66647442) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
PubChem CID66647442
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Namemethyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate
SMILESCC[C@@H](C(=O)OC)[C@@H]1CN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C22H24ClN3O3/c1-3-15(22(27)28-2)18-13-26(11-10-24-18)21-16-6-4-5-7-19(16)29-20-9-8-14(23)12-17(20)25-21/h4-9,12,15,18,24H,3,10-11,13H2,1-2H3/t15-,18+/m1/s1
InChIKeyLEEBQRNWFWRZEY-QAPCUYQASA-N
XLogP4.00
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]butanoate?
The IUPAC name of methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate (CID 66647442) is methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate.
What is the SMILES notation for methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate?
The canonical SMILES for methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate is CC[C@@H](C(=O)OC)[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]butanoate?
The InChIKey is LEEBQRNWFWRZEY-QAPCUYQASA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-3-15(22(27)28-2)18-13-26(11-10-24-18)21-16-6-4-5-7-19(16)29-20-9-8-14(23)12-17(20)25-21/h4-9,12,15,18,24H,3,10-11,13H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate?
methyl (2R)-2-[(2R)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]butanoate has a molecular weight of 413.91 g/mol, XLogP of 4.00, 3 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]butanoate is sourced from PubChem (CID 66647442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).