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

C33H28ClN5O2 — CID 53251322

IUPAC2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cncnc1
InChIInChI=1S/C33H28ClN5O2/c34-27-7-5-22(6-8-27)31-17-25-15-24-16-28(38-13-11-35-12-14-38)9-10-30(24)39(33(40)32(25)41-31)20-23-3-1-2-4-29(23)26-18-36-21-37-19-26/h1-10,16-19,21,35H,11-15,20H2
InChIKeyDUPVSFMZABNMJA-UHFFFAOYSA-N
MW562.07 g/mol
LogP6.22
Rot. Bonds5

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

2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one (PubChem CID 53251322) has the molecular formula C33H28ClN5O2 and a molecular weight of 562.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one
PubChem CID53251322
Molecular FormulaC33H28ClN5O2
Molecular Weight562.07 g/mol
Exact Mass561.19
IUPAC Name2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cncnc1
InChIInChI=1S/C33H28ClN5O2/c34-27-7-5-22(6-8-27)31-17-25-15-24-16-28(38-13-11-35-12-14-38)9-10-30(24)39(33(40)32(25)41-31)20-23-3-1-2-4-29(23)26-18-36-21-37-19-26/h1-10,16-19,21,35H,11-15,20H2
InChIKeyDUPVSFMZABNMJA-UHFFFAOYSA-N
XLogP6.22
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one (CID 53251322) is 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one is O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cncnc1.
What is the InChIKey of 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one?
The InChIKey is DUPVSFMZABNMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN5O2/c34-27-7-5-22(6-8-27)31-17-25-15-24-16-28(38-13-11-35-12-14-38)9-10-30(24)39(33(40)32(25)41-31)20-23-3-1-2-4-29(23)26-18-36-21-37-19-26/h1-10,16-19,21,35H,11-15,20H2.
What are the key properties of 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one?
2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one has a molecular weight of 562.07 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-8-piperazin-1-yl-5-[(2-pyrimidin-5-ylphenyl)methyl]-10H-furo[2,3-c][1]benzazepin-4-one is sourced from PubChem (CID 53251322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).