7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C18H22N4O3 — CID 91922396

IUPAC7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1ccc(C2(C(=O)N3CCc4nn(C)c(=O)n4CC3)CC2)cc1
InChIInChI=1S/C18H22N4O3/c1-20-17(24)22-12-11-21(10-7-15(22)19-20)16(23)18(8-9-18)13-3-5-14(25-2)6-4-13/h3-6H,7-12H2,1-2H3
InChIKeyCWDVUPKYVQPCAK-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.71
Rot. Bonds3

About 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922396) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922396
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1ccc(C2(C(=O)N3CCc4nn(C)c(=O)n4CC3)CC2)cc1
InChIInChI=1S/C18H22N4O3/c1-20-17(24)22-12-11-21(10-7-15(22)19-20)16(23)18(8-9-18)13-3-5-14(25-2)6-4-13/h3-6H,7-12H2,1-2H3
InChIKeyCWDVUPKYVQPCAK-UHFFFAOYSA-N
XLogP0.71
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-(2-Methoxyphenyl)propanoyl]-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910625
2-(Cyclopropylmethyl)-7-[(4-methoxyphenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 124039122
2-(4-methoxyphenyl)-2-methyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]propanamide
CID 136266846
7-[2-(3-Methoxyphenyl)acetyl]-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910613
7-[2-(2-Methoxyphenyl)acetyl]-2-methyl-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910629
7-[2-(3,4-Dimethoxyphenyl)acetyl]-2-(2-methoxyethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910659
2-Benzyl-7-[2-(3-methoxyphenyl)acetyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910696
N-[2-(Cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-3-(3-methoxyphenyl)propanamide
CID 91910853
3-(2-Methoxyphenyl)-N-methyl-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}propanamide
CID 91910865
N-[2-(Cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-3-(3-methoxyphenyl)-N-methylpropanamide
CID 91910881
3-{1-[1-(4-Methoxyphenyl)cyclopropanecarbonyl]piperidin-3-YL}-1-methyl-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 91914738
2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922447

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922396) is 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COc1ccc(C2(C(=O)N3CCc4nn(C)c(=O)n4CC3)CC2)cc1.
What is the InChIKey of 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is CWDVUPKYVQPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-20-17(24)22-12-11-21(10-7-15(22)19-20)16(23)18(8-9-18)13-3-5-14(25-2)6-4-13/h3-6H,7-12H2,1-2H3.
What are the key properties of 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 342.40 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).