8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C37H44N6O4 — CID 46945184

IUPAC8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCOc6cc(C(C)(C)C)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C37H44N6O4/c1-6-41-14-16-42(17-15-41)27-11-13-34(38-22-27)39-31-20-25(23-40(5)36(31)46)28-8-7-9-32(30(28)24-44)43-18-19-47-33-21-26(37(2,3)4)10-12-29(33)35(43)45/h7-13,20-23,44H,6,14-19,24H2,1-5H3,(H,38,39)
InChIKeyADZYDJSIZUOSMU-UHFFFAOYSA-N
MW636.80 g/mol
LogP5.16
Rot. Bonds7

About 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 46945184) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID46945184
Molecular FormulaC37H44N6O4
Molecular Weight636.80 g/mol
Exact Mass636.34
IUPAC Name8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCOc6cc(C(C)(C)C)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C37H44N6O4/c1-6-41-14-16-42(17-15-41)27-11-13-34(38-22-27)39-31-20-25(23-40(5)36(31)46)28-8-7-9-32(30(28)24-44)43-18-19-47-33-21-26(37(2,3)4)10-12-29(33)35(43)45/h7-13,20-23,44H,6,14-19,24H2,1-5H3,(H,38,39)
InChIKeyADZYDJSIZUOSMU-UHFFFAOYSA-N
XLogP5.16
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 46945184) is 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCOc6cc(C(C)(C)C)ccc6C5=O)c4CO)cn(C)c3=O)nc2)CC1.
What is the InChIKey of 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ADZYDJSIZUOSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-6-41-14-16-42(17-15-41)27-11-13-34(38-22-27)39-31-20-25(23-40(5)36(31)46)28-8-7-9-32(30(28)24-44)43-18-19-47-33-21-26(37(2,3)4)10-12-29(33)35(43)45/h7-13,20-23,44H,6,14-19,24H2,1-5H3,(H,38,39).
What are the key properties of 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 636.80 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 46945184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).