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

C30H27FN4O2 — CID 155338590

IUPAC5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1c2cc(Oc3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C30H27FN4O2/c31-22-6-12-28-29(18-22)35(20-21-4-2-1-3-5-21)30(36)26-19-25(11-13-27(26)33-28)37-24-9-7-23(8-10-24)34-16-14-32-15-17-34/h1-13,18-19,32-33H,14-17,20H2
InChIKeyYJABCMLNSSTCHS-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.93
Rot. Bonds5

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

5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 155338590) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID155338590
Molecular FormulaC30H27FN4O2
Molecular Weight494.57 g/mol
Exact Mass494.21
IUPAC Name5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1c2cc(Oc3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
InChIInChI=1S/C30H27FN4O2/c31-22-6-12-28-29(18-22)35(20-21-4-2-1-3-5-21)30(36)26-19-25(11-13-27(26)33-28)37-24-9-7-23(8-10-24)34-16-14-32-15-17-34/h1-13,18-19,32-33H,14-17,20H2
InChIKeyYJABCMLNSSTCHS-UHFFFAOYSA-N
XLogP5.93
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one (CID 155338590) is 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one is O=C1c2cc(Oc3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is YJABCMLNSSTCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2/c31-22-6-12-28-29(18-22)35(20-21-4-2-1-3-5-21)30(36)26-19-25(11-13-27(26)33-28)37-24-9-7-23(8-10-24)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-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one?
5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 494.57 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenoxy)-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 155338590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).