2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one

C24H22ClF2N3O2 — CID 53251479

IUPAC2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F
InChIInChI=1S/C24H22ClF2N3O2/c25-18-3-1-15(2-4-18)21-13-17-11-16-12-19(29-9-7-28-8-10-29)5-6-20(16)30(14-22(26)27)24(31)23(17)32-21/h1-6,12-13,22,28H,7-11,14H2
InChIKeyQXQMRAROSYXRCW-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.83
Rot. Bonds4

About 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one

2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one (PubChem CID 53251479) has the molecular formula C24H22ClF2N3O2 and a molecular weight of 457.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
PubChem CID53251479
Molecular FormulaC24H22ClF2N3O2
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F
InChIInChI=1S/C24H22ClF2N3O2/c25-18-3-1-15(2-4-18)21-13-17-11-16-12-19(29-9-7-28-8-10-29)5-6-20(16)30(14-22(26)27)24(31)23(17)32-21/h1-6,12-13,22,28H,7-11,14H2
InChIKeyQXQMRAROSYXRCW-UHFFFAOYSA-N
XLogP4.83
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one (CID 53251479) is 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one is O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1CC(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The InChIKey is QXQMRAROSYXRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O2/c25-18-3-1-15(2-4-18)21-13-17-11-16-12-19(29-9-7-28-8-10-29)5-6-20(16)30(14-22(26)27)24(31)23(17)32-21/h1-6,12-13,22,28H,7-11,14H2.
What are the key properties of 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one has a molecular weight of 457.91 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(2,2-difluoroethyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one is sourced from PubChem (CID 53251479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).