N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide

C23H27N5O4 — CID 42340941

About N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide

N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide (PubChem CID 42340941) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide
• PubChem CID: 42340941
• Molecular Formula: C23H27N5O4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.21
• IUPAC Name: N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide
• SMILES: Cc1occc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2
• InChI: InChI=1S/C23H27N5O4/c1-15(24-23(29)18-6-10-30-16(18)2)22-26-25-21-5-7-27(8-9-28(21)22)14-17-3-4-19-20(13-17)32-12-11-31-19/h3-4,6,10,13,15H,5,7-9,11-12,14H2,1-2H3,(H,24,29)/t15-/m1/s1
• InChIKey: RJHIFDDCOIEWJL-OAHLLOKOSA-N
• XLogP: 2.50
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide?

The IUPAC name of N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide (CID 42340941) is N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc3c(c1)OCCO3)CC2.

What is the InChIKey of N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide?

The InChIKey is RJHIFDDCOIEWJL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-15(24-23(29)18-6-10-30-16(18)2)22-26-25-21-5-7-27(8-9-28(21)22)14-17-3-4-19-20(13-17)32-12-11-31-19/h3-4,6,10,13,15H,5,7-9,11-12,14H2,1-2H3,(H,24,29)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide?

N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 42340941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).