N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide

C22H27N5O4 — CID 42238595

About N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide

N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide (PubChem CID 42238595) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
• PubChem CID: 42238595
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
• SMILES: COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccco4)n3CC2)cc1OC
• InChI: InChI=1S/C22H27N5O4/c1-15(23-22(28)18-5-4-12-31-18)21-25-24-20-8-9-26(10-11-27(20)21)14-16-6-7-17(29-2)19(13-16)30-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,28)/t15-/m1/s1
• InChIKey: SOMPBYVLMYIKMX-OAHLLOKOSA-N
• XLogP: 2.44
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide (CID 42238595) is N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide is COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccco4)n3CC2)cc1OC.

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

The InChIKey is SOMPBYVLMYIKMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-15(23-22(28)18-5-4-12-31-18)21-25-24-20-8-9-26(10-11-27(20)21)14-16-6-7-17(29-2)19(13-16)30-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,28)/t15-/m1/s1.

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

N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-[(3,4-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 42238595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).