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

C28H25ClN4O2 — CID 53251162

IUPAC2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccn1
InChIInChI=1S/C28H25ClN4O2/c29-22-6-4-19(5-7-22)26-17-21-15-20-16-24(32-13-11-30-12-14-32)8-9-25(20)33(28(34)27(21)35-26)18-23-3-1-2-10-31-23/h1-10,16-17,30H,11-15,18H2
InChIKeyBPZRWYHATAWWSF-UHFFFAOYSA-N
MW484.99 g/mol
LogP5.16
Rot. Bonds4

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

2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one (PubChem CID 53251162) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one
PubChem CID53251162
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one
SMILESO=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccn1
InChIInChI=1S/C28H25ClN4O2/c29-22-6-4-19(5-7-22)26-17-21-15-20-16-24(32-13-11-30-12-14-32)8-9-25(20)33(28(34)27(21)35-26)18-23-3-1-2-10-31-23/h1-10,16-17,30H,11-15,18H2
InChIKeyBPZRWYHATAWWSF-UHFFFAOYSA-N
XLogP5.16
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one (CID 53251162) is 2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one is O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccn1.
What is the InChIKey of 2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one?
The InChIKey is BPZRWYHATAWWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c29-22-6-4-19(5-7-22)26-17-21-15-20-16-24(32-13-11-30-12-14-32)8-9-25(20)33(28(34)27(21)35-26)18-23-3-1-2-10-31-23/h1-10,16-17,30H,11-15,18H2.
What are the key properties of 2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one?
2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one has a molecular weight of 484.99 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one is sourced from PubChem (CID 53251162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).