(3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H22N4O4 — CID 126417370

About (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 126417370) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 126417370
• Molecular Formula: C22H22N4O4
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.16
• IUPAC Name: (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O
• InChI: InChI=1S/C22H22N4O4/c1-23-22(30)18-10-13-6-2-3-7-14(13)12-26(18)19(27)11-17-21(29)24-16-9-5-4-8-15(16)20(28)25-17/h2-9,17-18H,10-12H2,1H3,(H,23,30)(H,24,29)(H,25,28)/t17-,18+/m0/s1
• InChIKey: AKRBUUZILXHMIL-ZWKOTPCHSA-N
• XLogP: 0.83
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 126417370) is (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)C[C@@H]1NC(=O)c2ccccc2NC1=O.

What is the InChIKey of (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is AKRBUUZILXHMIL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-23-22(30)18-10-13-6-2-3-7-14(13)12-26(18)19(27)11-17-21(29)24-16-9-5-4-8-15(16)20(28)25-17/h2-9,17-18H,10-12H2,1H3,(H,23,30)(H,24,29)(H,25,28)/t17-,18+/m0/s1.

What are the key properties of (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 126417370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).