1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine

C21H23ClN2O — CID 91824384

IUPAC1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H23ClN2O/c1-23-10-12-24(13-11-23)21-18(16-5-3-2-4-6-16)9-14-25-20-15-17(22)7-8-19(20)21/h2-8,15H,9-14H2,1H3
InChIKeySPXBBOSHJBXQGM-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.24
Rot. Bonds2

About 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine

1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine (PubChem CID 91824384) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine
PubChem CID91824384
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1
InChIInChI=1S/C21H23ClN2O/c1-23-10-12-24(13-11-23)21-18(16-5-3-2-4-6-16)9-14-25-20-15-17(22)7-8-19(20)21/h2-8,15H,9-14H2,1H3
InChIKeySPXBBOSHJBXQGM-UHFFFAOYSA-N
XLogP4.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 22759916
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
1-[5-chloro-2-(furan-2-yl)phenyl]-4-methylpiperazine
CID 173148061
5-chloro-6-phenyl-2,3-dihydro-1-benzofuran
CID 12878337
7-chloro-2-(4-methylpiperazin-1-yl)-4H-1,3-benzoxazine
CID 70590951
8-chloro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine
CID 15341447
1-(5-chloro-2-thiophen-2-ylphenyl)-4-methylpiperazine
CID 173148165
4-methyl-2-(4-methylpiperazin-1-yl)-5-phenylbenzoic acid
CID 174724513
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
5-methyl-6-phenyl-2,3-dihydro-1-benzofuran
CID 12878338
1-(6-chloro-3-phenyl-2H-chromen-2-yl)piperidine
CID 10734873
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine (CID 91824384) is 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine is CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1.
What is the InChIKey of 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine?
The InChIKey is SPXBBOSHJBXQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-23-10-12-24(13-11-23)21-18(16-5-3-2-4-6-16)9-14-25-20-15-17(22)7-8-19(20)21/h2-8,15H,9-14H2,1H3.
What are the key properties of 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine?
1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine has a molecular weight of 354.88 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 91824384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).