1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone

C20H18ClF3N4O — CID 91695433

IUPAC1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C20H18ClF3N4O/c1-26-8-10-27(11-9-26)18-14-4-2-3-5-16(14)28(19(29)20(22,23)24)17-7-6-13(21)12-15(17)25-18/h2-7,12H,8-11H2,1H3
InChIKeyDVJNUIJUUNDRBU-UHFFFAOYSA-N
MW422.84 g/mol
LogP4.21
Rot. Bonds

About 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone

1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone (PubChem CID 91695433) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone
PubChem CID91695433
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)C(F)(F)F)c3ccccc32)CC1
InChIInChI=1S/C20H18ClF3N4O/c1-26-8-10-27(11-9-26)18-14-4-2-3-5-16(14)28(19(29)20(22,23)24)17-7-6-13(21)12-15(17)25-18/h2-7,12H,8-11H2,1H3
InChIKeyDVJNUIJUUNDRBU-UHFFFAOYSA-N
XLogP4.21
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone (CID 91695433) is 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone is CN1CCN(C2=Nc3cc(Cl)ccc3N(C(=O)C(F)(F)F)c3ccccc32)CC1.
What is the InChIKey of 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone?
The InChIKey is DVJNUIJUUNDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-26-8-10-27(11-9-26)18-14-4-2-3-5-16(14)28(19(29)20(22,23)24)17-7-6-13(21)12-15(17)25-18/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone?
1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone has a molecular weight of 422.84 g/mol, XLogP of 4.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 91695433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).