N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide

C31H38F4N6O3 — CID 89394899

IUPACN'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
SMILESC=C(/C(C)=C(\N=C(/N)c1cc(C)on1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C31H38F4N6O3/c1-18-14-27(39-44-18)29(36)38-28(30(42)40-11-7-24(8-12-40)37-26-9-13-43-17-25(26)32)19(2)20(3)41-10-6-21-4-5-23(31(33,34)35)15-22(21)16-41/h4-5,14-15,24-26,37H,3,6-13,16-17H2,1-2H3,(H2,36,38)/b28-19-/t25-,26+/m0/s1
InChIKeyZLRIGYPYUHFKQQ-SYRSFRPRSA-N
MW618.68 g/mol
LogP4.26
Rot. Bonds7

About N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide

N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide (PubChem CID 89394899) has the molecular formula C31H38F4N6O3 and a molecular weight of 618.68 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
PubChem CID89394899
Molecular FormulaC31H38F4N6O3
Molecular Weight618.68 g/mol
Exact Mass618.29
IUPAC NameN'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
SMILESC=C(/C(C)=C(\N=C(/N)c1cc(C)on1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C31H38F4N6O3/c1-18-14-27(39-44-18)29(36)38-28(30(42)40-11-7-24(8-12-40)37-26-9-13-43-17-25(26)32)19(2)20(3)41-10-6-21-4-5-23(31(33,34)35)15-22(21)16-41/h4-5,14-15,24-26,37H,3,6-13,16-17H2,1-2H3,(H2,36,38)/b28-19-/t25-,26+/m0/s1
InChIKeyZLRIGYPYUHFKQQ-SYRSFRPRSA-N
XLogP4.26
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.68
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?
The IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide (CID 89394899) is N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide is C=C(/C(C)=C(\N=C(/N)c1cc(C)on1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?
The InChIKey is ZLRIGYPYUHFKQQ-SYRSFRPRSA-N. The full InChI is InChI=1S/C31H38F4N6O3/c1-18-14-27(39-44-18)29(36)38-28(30(42)40-11-7-24(8-12-40)37-26-9-13-43-17-25(26)32)19(2)20(3)41-10-6-21-4-5-23(31(33,34)35)15-22(21)16-41/h4-5,14-15,24-26,37H,3,6-13,16-17H2,1-2H3,(H2,36,38)/b28-19-/t25-,26+/m0/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?
N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide has a molecular weight of 618.68 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide is sourced from PubChem (CID 89394899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).