[6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone

C22H26ClN5O — CID 130253991

IUPAC[6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone
SMILESCC1NNC2CCN(c3ccc(Cl)cc3)c3cc(C(=O)N4CCCC4)ccc3N12
InChIInChI=1S/C22H26ClN5O/c1-15-24-25-21-10-13-27(18-7-5-17(23)6-8-18)20-14-16(4-9-19(20)28(15)21)22(29)26-11-2-3-12-26/h4-9,14-15,21,24-25H,2-3,10-13H2,1H3
InChIKeyZZWYEKXRAJJLOJ-UHFFFAOYSA-N
MW411.94 g/mol
LogP3.70
Rot. Bonds2

About [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone

[6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone (PubChem CID 130253991) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone
PubChem CID130253991
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name[6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone
SMILESCC1NNC2CCN(c3ccc(Cl)cc3)c3cc(C(=O)N4CCCC4)ccc3N12
InChIInChI=1S/C22H26ClN5O/c1-15-24-25-21-10-13-27(18-7-5-17(23)6-8-18)20-14-16(4-9-19(20)28(15)21)22(29)26-11-2-3-12-26/h4-9,14-15,21,24-25H,2-3,10-13H2,1H3
InChIKeyZZWYEKXRAJJLOJ-UHFFFAOYSA-N
XLogP3.70
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

(4-chlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 83728657
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
CID 70979178
[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
CID 70979061
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
[1-(4-chlorobenzoyl)piperidin-4-yl]azanium
CID 7183143
5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-1-methyl-3H-indol-2-one
CID 53160576
[1-(4-chloro-3-hydroxybenzoyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 155535689
azepan-1-yl-[1-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]methanone
CID 55407568
(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 118602693

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone (CID 130253991) is [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone is CC1NNC2CCN(c3ccc(Cl)cc3)c3cc(C(=O)N4CCCC4)ccc3N12.
What is the InChIKey of [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZZWYEKXRAJJLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-15-24-25-21-10-13-27(18-7-5-17(23)6-8-18)20-14-16(4-9-19(20)28(15)21)22(29)26-11-2-3-12-26/h4-9,14-15,21,24-25H,2-3,10-13H2,1H3.
What are the key properties of [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone?
[6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 411.94 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 130253991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).