[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone

C21H26ClN7O2 — CID 167390016

IUPAC[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(C(=O)N4CCOCC4)C3)C2)C1
InChIInChI=1S/C21H26ClN7O2/c1-25-9-15-8-16(22)2-3-17(15)29-18(10-25)23-24-19(29)27-11-21(12-27)13-28(14-21)20(30)26-4-6-31-7-5-26/h2-3,8H,4-7,9-14H2,1H3
InChIKeyIICATPZFUYODTI-UHFFFAOYSA-N
MW443.94 g/mol
LogP1.44
Rot. Bonds1

About [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone

[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone (PubChem CID 167390016) has the molecular formula C21H26ClN7O2 and a molecular weight of 443.94 g/mol. Its IUPAC name is [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone
PubChem CID167390016
Molecular FormulaC21H26ClN7O2
Molecular Weight443.94 g/mol
Exact Mass443.18
IUPAC Name[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(C(=O)N4CCOCC4)C3)C2)C1
InChIInChI=1S/C21H26ClN7O2/c1-25-9-15-8-16(22)2-3-17(15)29-18(10-25)23-24-19(29)27-11-21(12-27)13-28(14-21)20(30)26-4-6-31-7-5-26/h2-3,8H,4-7,9-14H2,1H3
InChIKeyIICATPZFUYODTI-UHFFFAOYSA-N
XLogP1.44
TPSA69.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone (CID 167390016) is [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone is CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(C(=O)N4CCOCC4)C3)C2)C1.
What is the InChIKey of [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone?
The InChIKey is IICATPZFUYODTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O2/c1-25-9-15-8-16(22)2-3-17(15)29-18(10-25)23-24-19(29)27-11-21(12-27)13-28(14-21)20(30)26-4-6-31-7-5-26/h2-3,8H,4-7,9-14H2,1H3.
What are the key properties of [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone?
[6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone has a molecular weight of 443.94 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 167390016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).