(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide

C21H28FN5O3 — CID 126724731

About (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide

(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide (PubChem CID 126724731) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide
• PubChem CID: 126724731
• Molecular Formula: C21H28FN5O3
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.22
• IUPAC Name: (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide
• SMILES: C=N/C(C(=O)NC[C@H](O)CN1CCc2ccccc2C1)=C(F)\C(=N\C)NC1COC1
• InChI: InChI=1S/C21H28FN5O3/c1-23-19(18(22)20(24-2)26-16-12-30-13-16)21(29)25-9-17(28)11-27-8-7-14-5-3-4-6-15(14)10-27/h3-6,16-17,28H,1,7-13H2,2H3,(H,24,26)(H,25,29)/b19-18+/t17-/m0/s1
• InChIKey: RSVAJYBMLVQLTI-SISFKGJESA-N
• XLogP: 0.42
• TPSA: 98.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide?

The IUPAC name of (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide (CID 126724731) is (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide?

The canonical SMILES for (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide is C=N/C(C(=O)NC[C@H](O)CN1CCc2ccccc2C1)=C(F)\C(=N\C)NC1COC1.

What is the InChIKey of (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide?

The InChIKey is RSVAJYBMLVQLTI-SISFKGJESA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-23-19(18(22)20(24-2)26-16-12-30-13-16)21(29)25-9-17(28)11-27-8-7-14-5-3-4-6-15(14)10-27/h3-6,16-17,28H,1,7-13H2,2H3,(H,24,26)(H,25,29)/b19-18+/t17-/m0/s1.

What are the key properties of (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide?

(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide has a molecular weight of 417.49 g/mol, XLogP of 0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide is sourced from PubChem (CID 126724731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).