(2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

C21H22N6O3 — CID 176524819

About (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

(2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide (PubChem CID 176524819) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
• PubChem CID: 176524819
• Molecular Formula: C21H22N6O3
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.18
• IUPAC Name: (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
• SMILES: C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=C=O)CC[C@H]3CC#N)nc1-2)C(N)=O
• InChI: InChI=1S/C21H22N6O3/c1-13(20(23)29)24-14-2-5-17-18(10-14)30-9-8-26-11-19(25-21(17)26)27-15(6-7-22)3-4-16(27)12-28/h2,5,10-11,13,15,24H,3-4,6,8-9H2,1H3,(H2,23,29)/t13-,15-/m0/s1
• InChIKey: QIHIBYBVZMCIBA-ZFWWWQNUSA-N
• XLogP: 1.83
• TPSA: 126.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

The IUPAC name of (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide (CID 176524819) is (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide.

What is the SMILES notation for (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

The canonical SMILES for (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide is C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=C=O)CC[C@H]3CC#N)nc1-2)C(N)=O.

What is the InChIKey of (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

The InChIKey is QIHIBYBVZMCIBA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-13(20(23)29)24-14-2-5-17-18(10-14)30-9-8-26-11-19(25-21(17)26)27-15(6-7-22)3-4-16(27)12-28/h2,5,10-11,13,15,24H,3-4,6,8-9H2,1H3,(H2,23,29)/t13-,15-/m0/s1.

What are the key properties of (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide?

(2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide has a molecular weight of 406.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide is sourced from PubChem (CID 176524819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).