N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide

C18H20N6O2 — CID 155503014

About N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide

N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide (PubChem CID 155503014) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
• PubChem CID: 155503014
• Molecular Formula: C18H20N6O2
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.16
• IUPAC Name: N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
• SMILES: O=C(NCCn1ncc2ccccc2c1=O)c1cn2c(n1)CCNCC2
• InChI: InChI=1S/C18H20N6O2/c25-17(15-12-23-9-7-19-6-5-16(23)22-15)20-8-10-24-18(26)14-4-2-1-3-13(14)11-21-24/h1-4,11-12,19H,5-10H2,(H,20,25)
• InChIKey: KEFVEPWCXINLFV-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.40
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide?

The IUPAC name of N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide (CID 155503014) is N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide.

What is the SMILES notation for N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide?

The canonical SMILES for N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide is O=C(NCCn1ncc2ccccc2c1=O)c1cn2c(n1)CCNCC2.

What is the InChIKey of N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide?

The InChIKey is KEFVEPWCXINLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-17(15-12-23-9-7-19-6-5-16(23)22-15)20-8-10-24-18(26)14-4-2-1-3-13(14)11-21-24/h1-4,11-12,19H,5-10H2,(H,20,25).

What are the key properties of N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide?

N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 155503014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).