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

C29H25BrClN3O2 — CID 53251319

IUPAC5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1Br
InChIInChI=1S/C29H25BrClN3O2/c30-25-4-2-1-3-20(25)18-34-26-10-9-24(33-13-11-32-12-14-33)16-21(26)15-22-17-27(36-28(22)29(34)35)19-5-7-23(31)8-6-19/h1-10,16-17,32H,11-15,18H2
InChIKeyNSLGZLPTXLKHAV-UHFFFAOYSA-N
MW562.90 g/mol
LogP6.52
Rot. Bonds4

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

5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one (PubChem CID 53251319) has the molecular formula C29H25BrClN3O2 and a molecular weight of 562.90 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
PubChem CID53251319
Molecular FormulaC29H25BrClN3O2
Molecular Weight562.90 g/mol
Exact Mass561.08
IUPAC Name5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1Br
InChIInChI=1S/C29H25BrClN3O2/c30-25-4-2-1-3-20(25)18-34-26-10-9-24(33-13-11-32-12-14-33)16-21(26)15-22-17-27(36-28(22)29(34)35)19-5-7-23(31)8-6-19/h1-10,16-17,32H,11-15,18H2
InChIKeyNSLGZLPTXLKHAV-UHFFFAOYSA-N
XLogP6.52
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.90
LogP ≤ 56.52
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 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The IUPAC name of 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one (CID 53251319) is 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one is O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
The InChIKey is NSLGZLPTXLKHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrClN3O2/c30-25-4-2-1-3-20(25)18-34-26-10-9-24(33-13-11-32-12-14-33)16-21(26)15-22-17-27(36-28(22)29(34)35)19-5-7-23(31)8-6-19/h1-10,16-17,32H,11-15,18H2.
What are the key properties of 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one?
5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one has a molecular weight of 562.90 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-2-(4-chlorophenyl)-8-piperazin-1-yl-10H-furo[2,3-c][1]benzazepin-4-one is sourced from PubChem (CID 53251319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).