(E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione

C25H27ClN2O2 — CID 21108154

IUPAC(E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H27ClN2O2/c26-23-5-3-18(4-6-23)20-11-15-28(16-12-20)25(30)8-7-24(29)22-2-1-19-9-13-27-14-10-21(19)17-22/h1-8,17,20,27H,9-16H2/b8-7+
InChIKeyKYGVLUVYSCSWDM-BQYQJAHWSA-N
MW422.96 g/mol
LogP4.17
Rot. Bonds4

About (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione

(E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione (PubChem CID 21108154) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione
PubChem CID21108154
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name(E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C25H27ClN2O2/c26-23-5-3-18(4-6-23)20-11-15-28(16-12-20)25(30)8-7-24(29)22-2-1-19-9-13-27-14-10-21(19)17-22/h1-8,17,20,27H,9-16H2/b8-7+
InChIKeyKYGVLUVYSCSWDM-BQYQJAHWSA-N
XLogP4.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione (CID 21108154) is (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione is O=C(/C=C/C(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione?
The InChIKey is KYGVLUVYSCSWDM-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c26-23-5-3-18(4-6-23)20-11-15-28(16-12-20)25(30)8-7-24(29)22-2-1-19-9-13-27-14-10-21(19)17-22/h1-8,17,20,27H,9-16H2/b8-7+.
What are the key properties of (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione?
(E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione has a molecular weight of 422.96 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 21108154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).