2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide

C17H17N3O4 — CID 98207379

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide (PubChem CID 98207379) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide
• PubChem CID: 98207379
• Molecular Formula: C17H17N3O4
• Molecular Weight: 327.34 g/mol
• Exact Mass: 327.12
• IUPAC Name: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide
• SMILES: O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1ccco1
• InChI: InChI=1S/C17H17N3O4/c21-15(18-8-7-11-4-3-9-24-11)10-14-17(23)19-13-6-2-1-5-12(13)16(22)20-14/h1-6,9,14H,7-8,10H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1
• InChIKey: PQLPHXUUNBUVKA-AWEZNQCLSA-N
• XLogP: 1.08
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.34
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide?

The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide (CID 98207379) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide?

The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1ccco1.

What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide?

The InChIKey is PQLPHXUUNBUVKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-15(18-8-7-11-4-3-9-24-11)10-14-17(23)19-13-6-2-1-5-12(13)16(22)20-14/h1-6,9,14H,7-8,10H2,(H,18,21)(H,19,23)(H,20,22)/t14-/m0/s1.

What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide?

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide has a molecular weight of 327.34 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(furan-2-yl)ethyl]acetamide is sourced from PubChem (CID 98207379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).