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

C21H25N5O4 — CID 126465767

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

N-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide (PubChem CID 126465767) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-[7-[(4-hydroxy-2-methoxyphenyl)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-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
• PubChem CID: 126465767
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: N-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
• SMILES: COc1cc(O)ccc1CN1CCc2nnc(CCNC(=O)c3ccco3)n2CC1
• InChI: InChI=1S/C21H25N5O4/c1-29-18-13-16(27)5-4-15(18)14-25-9-7-20-24-23-19(26(20)11-10-25)6-8-22-21(28)17-3-2-12-30-17/h2-5,12-13,27H,6-11,14H2,1H3,(H,22,28)
• InChIKey: OTCBTWJEWUIHHZ-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 105.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(4-hydroxy-2-methoxyphenyl)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-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide (CID 126465767) is N-[2-[7-[(4-hydroxy-2-methoxyphenyl)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-[2-[7-[(4-hydroxy-2-methoxyphenyl)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-[2-[7-[(4-hydroxy-2-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide is COc1cc(O)ccc1CN1CCc2nnc(CCNC(=O)c3ccco3)n2CC1.

What is the InChIKey of N-[2-[7-[(4-hydroxy-2-methoxyphenyl)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 OTCBTWJEWUIHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-29-18-13-16(27)5-4-15(18)14-25-9-7-20-24-23-19(26(20)11-10-25)6-8-22-21(28)17-3-2-12-30-17/h2-5,12-13,27H,6-11,14H2,1H3,(H,22,28).

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

N-[2-[7-[(4-hydroxy-2-methoxyphenyl)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 411.46 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[(4-hydroxy-2-methoxyphenyl)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 126465767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).