N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide

C24H29N5O2 — CID 42212230

About N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide

N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide (PubChem CID 42212230) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide
• PubChem CID: 42212230
• Molecular Formula: C24H29N5O2
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.23
• IUPAC Name: N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide
• SMILES: C/C(=C\c1ccco1)CN1CCc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2CC1
• InChI: InChI=1S/C24H29N5O2/c1-17(15-20-8-6-14-31-20)16-28-11-10-22-26-27-23(29(22)13-12-28)19(3)25-24(30)21-9-5-4-7-18(21)2/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,25,30)/b17-15+/t19-/m1/s1
• InChIKey: CAPFZVDNLCGGMR-POWXATIXSA-N
• XLogP: 3.63
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide?

The IUPAC name of N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide (CID 42212230) is N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide.

What is the SMILES notation for N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide?

The canonical SMILES for N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide is C/C(=C\c1ccco1)CN1CCc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2CC1.

What is the InChIKey of N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide?

The InChIKey is CAPFZVDNLCGGMR-POWXATIXSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-17(15-20-8-6-14-31-20)16-28-11-10-22-26-27-23(29(22)13-12-28)19(3)25-24(30)21-9-5-4-7-18(21)2/h4-9,14-15,19H,10-13,16H2,1-3H3,(H,25,30)/b17-15+/t19-/m1/s1.

What are the key properties of N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide?

N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 42212230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).