6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride

C22H25ClF3N3O — CID 68949570

IUPAC6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride
SMILESCCCCN1CCN(C2=Nc3c(cccc3C(F)(F)F)Oc3ccccc32)CC1.Cl
InChIInChI=1S/C22H24F3N3O.ClH/c1-2-3-11-27-12-14-28(15-13-27)21-16-7-4-5-9-18(16)29-19-10-6-8-17(20(19)26-21)22(23,24)25;/h4-10H,2-3,11-15H2,1H3;1H
InChIKeyPDPXKFKGZHRXRQ-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.73
Rot. Bonds3

About 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride

6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride (PubChem CID 68949570) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride.

Molecular Properties

Compound Name6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride
PubChem CID68949570
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride
SMILESCCCCN1CCN(C2=Nc3c(cccc3C(F)(F)F)Oc3ccccc32)CC1.Cl
InChIInChI=1S/C22H24F3N3O.ClH/c1-2-3-11-27-12-14-28(15-13-27)21-16-7-4-5-9-18(16)29-19-10-6-8-17(20(19)26-21)22(23,24)25;/h4-10H,2-3,11-15H2,1H3;1H
InChIKeyPDPXKFKGZHRXRQ-UHFFFAOYSA-N
XLogP5.73
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride?
The IUPAC name of 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride (CID 68949570) is 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride.
What is the SMILES notation for 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride?
The canonical SMILES for 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride is CCCCN1CCN(C2=Nc3c(cccc3C(F)(F)F)Oc3ccccc32)CC1.Cl.
What is the InChIKey of 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride?
The InChIKey is PDPXKFKGZHRXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O.ClH/c1-2-3-11-27-12-14-28(15-13-27)21-16-7-4-5-9-18(16)29-19-10-6-8-17(20(19)26-21)22(23,24)25;/h4-10H,2-3,11-15H2,1H3;1H.
What are the key properties of 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride?
6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride has a molecular weight of 439.91 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butylpiperazin-1-yl)-4-(trifluoromethyl)benzo[b][1,4]benzoxazepine;hydrochloride is sourced from PubChem (CID 68949570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).