[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone

C19H21ClF2N6O — CID 154934893

IUPAC[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(C(=O)C3CC3(F)F)CC2)C1
InChIInChI=1S/C19H21ClF2N6O/c1-25-10-12-8-13(20)2-3-15(12)28-16(11-25)23-24-18(28)27-6-4-26(5-7-27)17(29)14-9-19(14,21)22/h2-3,8,14H,4-7,9-11H2,1H3
InChIKeyAHEFONJNCBXQHK-UHFFFAOYSA-N
MW422.87 g/mol
LogP2.17
Rot. Bonds2

About [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone

[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 154934893) has the molecular formula C19H21ClF2N6O and a molecular weight of 422.87 g/mol. Its IUPAC name is [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

Compound Name[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
PubChem CID154934893
Molecular FormulaC19H21ClF2N6O
Molecular Weight422.87 g/mol
Exact Mass422.14
IUPAC Name[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone
SMILESCN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(C(=O)C3CC3(F)F)CC2)C1
InChIInChI=1S/C19H21ClF2N6O/c1-25-10-12-8-13(20)2-3-15(12)28-16(11-25)23-24-18(28)27-6-4-26(5-7-27)17(29)14-9-19(14,21)22/h2-3,8,14H,4-7,9-11H2,1H3
InChIKeyAHEFONJNCBXQHK-UHFFFAOYSA-N
XLogP2.17
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The IUPAC name of [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone (CID 154934893) is [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone.
What is the SMILES notation for [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The canonical SMILES for [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone is CN1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(C(=O)C3CC3(F)F)CC2)C1.
What is the InChIKey of [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The InChIKey is AHEFONJNCBXQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N6O/c1-25-10-12-8-13(20)2-3-15(12)28-16(11-25)23-24-18(28)27-6-4-26(5-7-27)17(29)14-9-19(14,21)22/h2-3,8,14H,4-7,9-11H2,1H3.
What are the key properties of [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone?
[4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 422.87 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-chloro-5-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)piperazin-1-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 154934893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).