methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate

C25H30FNO6 — CID 142881517

IUPACmethyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1C(=O)N(CCOC(C)(C)C)c1cc(C(C)(C)F)ccc1O2
InChIInChI=1S/C25H30FNO6/c1-24(2,3)32-13-12-27-17-14-16(25(4,5)26)10-11-18(17)33-20-9-7-8-19(22(20)23(27)29)31-15-21(28)30-6/h7-11,14H,12-13,15H2,1-6H3
InChIKeyRRSQWJRGMGSBFX-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.01
Rot. Bonds7

About methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate

methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate (PubChem CID 142881517) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate
PubChem CID142881517
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Namemethyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1C(=O)N(CCOC(C)(C)C)c1cc(C(C)(C)F)ccc1O2
InChIInChI=1S/C25H30FNO6/c1-24(2,3)32-13-12-27-17-14-16(25(4,5)26)10-11-18(17)33-20-9-7-8-19(22(20)23(27)29)31-15-21(28)30-6/h7-11,14H,12-13,15H2,1-6H3
InChIKeyRRSQWJRGMGSBFX-UHFFFAOYSA-N
XLogP5.01
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate?
The IUPAC name of methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate (CID 142881517) is methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate is COC(=O)COc1cccc2c1C(=O)N(CCOC(C)(C)C)c1cc(C(C)(C)F)ccc1O2.
What is the InChIKey of methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate?
The InChIKey is RRSQWJRGMGSBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO6/c1-24(2,3)32-13-12-27-17-14-16(25(4,5)26)10-11-18(17)33-20-9-7-8-19(22(20)23(27)29)31-15-21(28)30-6/h7-11,14H,12-13,15H2,1-6H3.
What are the key properties of methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate?
methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate has a molecular weight of 459.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-fluoropropan-2-yl)-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-6-oxobenzo[b][1,4]benzoxazepin-7-yl]oxyacetate is sourced from PubChem (CID 142881517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).