(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone

C22H26ClN3O2 — CID 15224904

IUPAC(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone
SMILESCCCCN1CCN(C(=O)N2Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H26ClN3O2/c1-2-3-10-24-11-13-25(14-12-24)22(27)26-16-17-6-4-5-7-20(17)28-21-9-8-18(23)15-19(21)26/h4-9,15H,2-3,10-14,16H2,1H3
InChIKeyFUZFKCYDBBTEGX-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.99
Rot. Bonds3

About (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone

(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone (PubChem CID 15224904) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone
PubChem CID15224904
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone
SMILESCCCCN1CCN(C(=O)N2Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H26ClN3O2/c1-2-3-10-24-11-13-25(14-12-24)22(27)26-16-17-6-4-5-7-20(17)28-21-9-8-18(23)15-19(21)26/h4-9,15H,2-3,10-14,16H2,1H3
InChIKeyFUZFKCYDBBTEGX-UHFFFAOYSA-N
XLogP4.99
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone?
The IUPAC name of (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone (CID 15224904) is (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone.
What is the SMILES notation for (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone?
The canonical SMILES for (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone is CCCCN1CCN(C(=O)N2Cc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone?
The InChIKey is FUZFKCYDBBTEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-2-3-10-24-11-13-25(14-12-24)22(27)26-16-17-6-4-5-7-20(17)28-21-9-8-18(23)15-19(21)26/h4-9,15H,2-3,10-14,16H2,1H3.
What are the key properties of (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone?
(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone has a molecular weight of 399.92 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone is sourced from PubChem (CID 15224904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).