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

C31H29FN4O2 — CID 146014465

IUPAC5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
InChIInChI=1S/C31H29FN4O2/c1-34-15-17-35(18-16-34)24-8-10-25(11-9-24)38-26-12-14-28-27(20-26)31(37)36(21-22-5-3-2-4-6-22)30-19-23(32)7-13-29(30)33-28/h2-14,19-20,33H,15-18,21H2,1H3
InChIKeyZPNTXOKOIHPCLI-UHFFFAOYSA-N
MW508.60 g/mol
LogP6.27
Rot. Bonds5

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

5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 146014465) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID146014465
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC Name5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
InChIInChI=1S/C31H29FN4O2/c1-34-15-17-35(18-16-34)24-8-10-25(11-9-24)38-26-12-14-28-27(20-26)31(37)36(21-22-5-3-2-4-6-22)30-19-23(32)7-13-29(30)33-28/h2-14,19-20,33H,15-18,21H2,1H3
InChIKeyZPNTXOKOIHPCLI-UHFFFAOYSA-N
XLogP6.27
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 146014465) is 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one is CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1.
What is the InChIKey of 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is ZPNTXOKOIHPCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-34-15-17-35(18-16-34)24-8-10-25(11-9-24)38-26-12-14-28-27(20-26)31(37)36(21-22-5-3-2-4-6-22)30-19-23(32)7-13-29(30)33-28/h2-14,19-20,33H,15-18,21H2,1H3.
What are the key properties of 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one?
5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 508.60 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-fluoro-8-[4-(4-methylpiperazin-1-yl)phenoxy]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 146014465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).