2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H26ClN5O2 — CID 134803879

IUPAC2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(c1cccc(Cl)c1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C20H26ClN5O2/c21-17-6-3-5-16(15-17)19(27)24-9-4-8-23(11-13-24)12-14-26-20(28)25-10-2-1-7-18(25)22-26/h3,5-6,15H,1-2,4,7-14H2
InChIKeyBJTGDJRGAVGAHI-UHFFFAOYSA-N
MW403.91 g/mol
LogP1.88
Rot. Bonds4

About 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 134803879) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID134803879
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(c1cccc(Cl)c1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1
InChIInChI=1S/C20H26ClN5O2/c21-17-6-3-5-16(15-17)19(27)24-9-4-8-23(11-13-24)12-14-26-20(28)25-10-2-1-7-18(25)22-26/h3,5-6,15H,1-2,4,7-14H2
InChIKeyBJTGDJRGAVGAHI-UHFFFAOYSA-N
XLogP1.88
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-[2-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 134802474
(3-chlorophenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 52907382
2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 134802162
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
(3-chlorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788574
2-(3-oxo-3-phenylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 116691903
3-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one
CID 56807735
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 134803879) is 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(c1cccc(Cl)c1)N1CCCN(CCn2nc3n(c2=O)CCCC3)CC1.
What is the InChIKey of 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BJTGDJRGAVGAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c21-17-6-3-5-16(15-17)19(27)24-9-4-8-23(11-13-24)12-14-26-20(28)25-10-2-1-7-18(25)22-26/h3,5-6,15H,1-2,4,7-14H2.
What are the key properties of 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 403.91 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 134803879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).