methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate

C24H31F3N4O3 — CID 151667322

IUPACmethyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate
SMILESCOC(=O)CCCC1CCN(c2nc3cc4c(cc3n2C)CCN(C(=O)C(F)(F)F)CC4)CC1
InChIInChI=1S/C24H31F3N4O3/c1-29-20-15-18-9-13-30(22(33)24(25,26)27)12-8-17(18)14-19(20)28-23(29)31-10-6-16(7-11-31)4-3-5-21(32)34-2/h14-16H,3-13H2,1-2H3
InChIKeyQXUOPNNQLVIELP-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.62
Rot. Bonds5

About methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate

methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate (PubChem CID 151667322) has the molecular formula C24H31F3N4O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate
PubChem CID151667322
Molecular FormulaC24H31F3N4O3
Molecular Weight480.53 g/mol
Exact Mass480.23
IUPAC Namemethyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate
SMILESCOC(=O)CCCC1CCN(c2nc3cc4c(cc3n2C)CCN(C(=O)C(F)(F)F)CC4)CC1
InChIInChI=1S/C24H31F3N4O3/c1-29-20-15-18-9-13-30(22(33)24(25,26)27)12-8-17(18)14-19(20)28-23(29)31-10-6-16(7-11-31)4-3-5-21(32)34-2/h14-16H,3-13H2,1-2H3
InChIKeyQXUOPNNQLVIELP-UHFFFAOYSA-N
XLogP3.62
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate?
The IUPAC name of methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate (CID 151667322) is methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate.
What is the SMILES notation for methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate?
The canonical SMILES for methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate is COC(=O)CCCC1CCN(c2nc3cc4c(cc3n2C)CCN(C(=O)C(F)(F)F)CC4)CC1.
What is the InChIKey of methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate?
The InChIKey is QXUOPNNQLVIELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3/c1-29-20-15-18-9-13-30(22(33)24(25,26)27)12-8-17(18)14-19(20)28-23(29)31-10-6-16(7-11-31)4-3-5-21(32)34-2/h14-16H,3-13H2,1-2H3.
What are the key properties of methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate?
methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate has a molecular weight of 480.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[3-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydroimidazo[4,5-h][3]benzazepin-2-yl]piperidin-4-yl]butanoate is sourced from PubChem (CID 151667322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).