5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one

C30H27FN4O — CID 155338585

IUPAC5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C30H27FN4O/c31-24-9-13-28-29(19-24)35(20-21-4-2-1-3-5-21)30(36)26-18-23(8-12-27(26)33-28)22-6-10-25(11-7-22)34-16-14-32-15-17-34/h1-13,18-19,32-33H,14-17,20H2
InChIKeyWUMWLAFRSNCXDX-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.81
Rot. Bonds4

About 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one

5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 155338585) has the molecular formula C30H27FN4O and a molecular weight of 478.57 g/mol. Its IUPAC name is 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID155338585
Molecular FormulaC30H27FN4O
Molecular Weight478.57 g/mol
Exact Mass478.22
IUPAC Name5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C30H27FN4O/c31-24-9-13-28-29(19-24)35(20-21-4-2-1-3-5-21)30(36)26-18-23(8-12-27(26)33-28)22-6-10-25(11-7-22)34-16-14-32-15-17-34/h1-13,18-19,32-33H,14-17,20H2
InChIKeyWUMWLAFRSNCXDX-UHFFFAOYSA-N
XLogP5.81
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one (CID 155338585) is 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one is O=C1c2cc(-c3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is WUMWLAFRSNCXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O/c31-24-9-13-28-29(19-24)35(20-21-4-2-1-3-5-21)30(36)26-18-23(8-12-27(26)33-28)22-6-10-25(11-7-22)34-16-14-32-15-17-34/h1-13,18-19,32-33H,14-17,20H2.
What are the key properties of 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one?
5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 478.57 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155338585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).