N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

C41H50N8O6S — CID 166033688

About N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 166033688) has the molecular formula C41H50N8O6S and a molecular weight of 782.97 g/mol. Its IUPAC name is N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 166033688
• Molecular Formula: C41H50N8O6S
• Molecular Weight: 782.97 g/mol
• Exact Mass: 782.36
• IUPAC Name: N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCOc5cc(C(C)(C)C)sc5C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CC1C
• InChI: InChI=1S/C41H50N8O6S/c1-7-35(51)44-30-20-26(8-9-32(30)48-15-14-47(22-25(48)2)27-11-17-54-18-12-27)43-37-40(53)46(6)23-31(45-37)28-10-13-42-38(29(28)24-50)49-16-19-55-33-21-34(41(3,4)5)56-36(33)39(49)52/h7-10,13,20-21,23,25,27,50H,1,11-12,14-19,22,24H2,2-6H3,(H,43,45)(H,44,51)
• InChIKey: YNJVMBBUHXWINJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 154.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.97
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide (CID 166033688) is N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCOc5cc(C(C)(C)C)sc5C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CC1C.

What is the InChIKey of N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is YNJVMBBUHXWINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N8O6S/c1-7-35(51)44-30-20-26(8-9-32(30)48-15-14-47(22-25(48)2)27-11-17-54-18-12-27)43-37-40(53)46(6)23-31(45-37)28-10-13-42-38(29(28)24-50)49-16-19-55-33-21-34(41(3,4)5)56-36(33)39(49)52/h7-10,13,20-21,23,25,27,50H,1,11-12,14-19,22,24H2,2-6H3,(H,43,45)(H,44,51).

What are the key properties of N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 782.97 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-[2-(7-tert-butyl-5-oxo-2,3-dihydrothieno[2,3-f][1,4]oxazepin-4-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[2-methyl-4-(oxan-4-yl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166033688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).