[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone

C22H22ClFN6O — CID 70621630

IUPAC[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2C=C3CN=C(c4ccccc4F)c4cc(Cl)ccc4N3N2)CC1
InChIInChI=1S/C22H22ClFN6O/c1-27-8-10-28(11-9-27)22(31)29-14-16-13-25-21(17-4-2-3-5-19(17)24)18-12-15(23)6-7-20(18)30(16)26-29/h2-7,12,14,26H,8-11,13H2,1H3
InChIKeyLNNMCBQECCOTHD-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.08
Rot. Bonds1

About [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone

[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70621630) has the molecular formula C22H22ClFN6O and a molecular weight of 440.91 g/mol. Its IUPAC name is [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70621630
Molecular FormulaC22H22ClFN6O
Molecular Weight440.91 g/mol
Exact Mass440.15
IUPAC Name[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)N2C=C3CN=C(c4ccccc4F)c4cc(Cl)ccc4N3N2)CC1
InChIInChI=1S/C22H22ClFN6O/c1-27-8-10-28(11-9-27)22(31)29-14-16-13-25-21(17-4-2-3-5-19(17)24)18-12-15(23)6-7-20(18)30(16)26-29/h2-7,12,14,26H,8-11,13H2,1H3
InChIKeyLNNMCBQECCOTHD-UHFFFAOYSA-N
XLogP3.08
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 70621630) is [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2C=C3CN=C(c4ccccc4F)c4cc(Cl)ccc4N3N2)CC1.
What is the InChIKey of [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LNNMCBQECCOTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O/c1-27-8-10-28(11-9-27)22(31)29-14-16-13-25-21(17-4-2-3-5-19(17)24)18-12-15(23)6-7-20(18)30(16)26-29/h2-7,12,14,26H,8-11,13H2,1H3.
What are the key properties of [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 440.91 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-6-(2-fluorophenyl)-1,4-dihydrotriazolo[1,5-a][1,4]benzodiazepin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70621630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).