7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one

C22H24N4O4 — CID 171913450

IUPAC7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CCc4nc(C5CC5)nn4CC3)ccc12
InChIInChI=1S/C22H24N4O4/c1-2-14-11-21(28)30-18-12-16(5-6-17(14)18)29-13-20(27)25-8-7-19-23-22(15-3-4-15)24-26(19)10-9-25/h5-6,11-12,15H,2-4,7-10,13H2,1H3
InChIKeyJWTALWSYBKIDQT-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.29
Rot. Bonds5

About 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one

7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one (PubChem CID 171913450) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one.

Molecular Properties

Compound Name7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one
PubChem CID171913450
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CCc4nc(C5CC5)nn4CC3)ccc12
InChIInChI=1S/C22H24N4O4/c1-2-14-11-21(28)30-18-12-16(5-6-17(14)18)29-13-20(27)25-8-7-19-23-22(15-3-4-15)24-26(19)10-9-25/h5-6,11-12,15H,2-4,7-10,13H2,1H3
InChIKeyJWTALWSYBKIDQT-UHFFFAOYSA-N
XLogP2.29
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one with MolForge

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Related Compounds

4-ethyl-7-[2-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 171386816
7-[2-[(3S,4S)-3-(dimethylamino)-4-hydroxypiperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
CID 171907681
7-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 41402895
7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
CID 171914852
7-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-4-ethylchromen-2-one
CID 1079187
N-cyclohexyl-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-methylacetamide
CID 4816840
7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 42967629
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
N-[(2R)-butan-2-yl]-2-(4-ethyl-2-oxochromen-7-yl)oxyacetamide
CID 7699693
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(2-morpholin-4-ylethyl)acetamide
CID 4904447
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059
N-cyclopropyl-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 171386772

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one?
The IUPAC name of 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one (CID 171913450) is 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one.
What is the SMILES notation for 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one?
The canonical SMILES for 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCC(=O)N3CCc4nc(C5CC5)nn4CC3)ccc12.
What is the InChIKey of 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one?
The InChIKey is JWTALWSYBKIDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-2-14-11-21(28)30-18-12-16(5-6-17(14)18)29-13-20(27)25-8-7-19-23-22(15-3-4-15)24-26(19)10-9-25/h5-6,11-12,15H,2-4,7-10,13H2,1H3.
What are the key properties of 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one?
7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one has a molecular weight of 408.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-2-oxoethoxy]-4-ethylchromen-2-one is sourced from PubChem (CID 171913450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).