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

C20H26N4O3 — CID 91922447

IUPAC2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1cccc(CCC(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C20H26N4O3/c1-27-17-4-2-3-15(13-17)7-8-19(25)22-10-9-18-21-24(14-16-5-6-16)20(26)23(18)12-11-22/h2-4,13,16H,5-12,14H2,1H3
InChIKeyBGJBHDDGIYVNIP-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.48
Rot. Bonds6

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

2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922447) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922447
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCOc1cccc(CCC(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)c1
InChIInChI=1S/C20H26N4O3/c1-27-17-4-2-3-15(13-17)7-8-19(25)22-10-9-18-21-24(14-16-5-6-16)20(26)23(18)12-11-22/h2-4,13,16H,5-12,14H2,1H3
InChIKeyBGJBHDDGIYVNIP-UHFFFAOYSA-N
XLogP1.48
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922447) is 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is COc1cccc(CCC(=O)N2CCc3nn(CC4CC4)c(=O)n3CC2)c1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is BGJBHDDGIYVNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-27-17-4-2-3-15(13-17)7-8-19(25)22-10-9-18-21-24(14-16-5-6-16)20(26)23(18)12-11-22/h2-4,13,16H,5-12,14H2,1H3.
What are the key properties of 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 370.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).