1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate

C25H29F3N4O3 — CID 158540947

IUPAC1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.NCC(O)CNc1cc(N2CCCc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C22H26N4O.C3H3F3O2/c23-13-18(27)14-24-21-12-22(25-20-10-4-3-9-19(20)21)26-11-5-8-16-6-1-2-7-17(16)15-26;1-2(7)8-3(4,5)6/h1-4,6-7,9-10,12,18,27H,5,8,11,13-15,23H2,(H,24,25);1H3
InChIKeyHOMYIVXEONGFOU-UHFFFAOYSA-N
MW490.53 g/mol
LogP3.99
Rot. Bonds5

About 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate

1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate (PubChem CID 158540947) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate.

Molecular Properties

Compound Name1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate
PubChem CID158540947
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate
SMILESCC(=O)OC(F)(F)F.NCC(O)CNc1cc(N2CCCc3ccccc3C2)nc2ccccc12
InChIInChI=1S/C22H26N4O.C3H3F3O2/c23-13-18(27)14-24-21-12-22(25-20-10-4-3-9-19(20)21)26-11-5-8-16-6-1-2-7-17(16)15-26;1-2(7)8-3(4,5)6/h1-4,6-7,9-10,12,18,27H,5,8,11,13-15,23H2,(H,24,25);1H3
InChIKeyHOMYIVXEONGFOU-UHFFFAOYSA-N
XLogP3.99
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate?
The IUPAC name of 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate (CID 158540947) is 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate.
What is the SMILES notation for 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate?
The canonical SMILES for 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate is CC(=O)OC(F)(F)F.NCC(O)CNc1cc(N2CCCc3ccccc3C2)nc2ccccc12.
What is the InChIKey of 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate?
The InChIKey is HOMYIVXEONGFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.C3H3F3O2/c23-13-18(27)14-24-21-12-22(25-20-10-4-3-9-19(20)21)26-11-5-8-16-6-1-2-7-17(16)15-26;1-2(7)8-3(4,5)6/h1-4,6-7,9-10,12,18,27H,5,8,11,13-15,23H2,(H,24,25);1H3.
What are the key properties of 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate?
1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate has a molecular weight of 490.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]amino]propan-2-ol;trifluoromethyl acetate is sourced from PubChem (CID 158540947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).