N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide

C23H33N5O3 — CID 45218418

About N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide

N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide (PubChem CID 45218418) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
• PubChem CID: 45218418
• Molecular Formula: C23H33N5O3
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.26
• IUPAC Name: N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide
• SMILES: COc1cc(/C=C/CN2CCc3nnc(C(CC(C)C)NC(C)=O)n3CC2)ccc1O
• InChI: InChI=1S/C23H33N5O3/c1-16(2)14-19(24-17(3)29)23-26-25-22-9-11-27(12-13-28(22)23)10-5-6-18-7-8-20(30)21(15-18)31-4/h5-8,15-16,19,30H,9-14H2,1-4H3,(H,24,29)/b6-5+
• InChIKey: IXLZQECDNSCBIH-AATRIKPKSA-N
• XLogP: 2.79
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?

The IUPAC name of N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide (CID 45218418) is N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide.

What is the SMILES notation for N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?

The canonical SMILES for N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide is COc1cc(/C=C/CN2CCc3nnc(C(CC(C)C)NC(C)=O)n3CC2)ccc1O.

What is the InChIKey of N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?

The InChIKey is IXLZQECDNSCBIH-AATRIKPKSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-16(2)14-19(24-17(3)29)23-26-25-22-9-11-27(12-13-28(22)23)10-5-6-18-7-8-20(30)21(15-18)31-4/h5-8,15-16,19,30H,9-14H2,1-4H3,(H,24,29)/b6-5+.

What are the key properties of N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide?

N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]acetamide is sourced from PubChem (CID 45218418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).