3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

C29H20F3N7O3 — CID 162108206

IUPAC3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2cnc(CO)nc2)o1
InChIInChI=1S/C29H20F3N7O3/c30-29(31,32)19-11-21(18-12-33-23(15-40)34-13-18)25(35-14-19)27-38-39-28(42-27)37-26-22(41)10-17-8-4-5-9-20(17)24(36-26)16-6-2-1-3-7-16/h1-9,11-14,26,40H,10,15H2,(H,37,39)
InChIKeyZFUFARNDJGCDFL-UHFFFAOYSA-N
MW571.52 g/mol
LogP4.50
Rot. Bonds6

About 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one

3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (PubChem CID 162108206) has the molecular formula C29H20F3N7O3 and a molecular weight of 571.52 g/mol. Its IUPAC name is 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.

Molecular Properties

Compound Name3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
PubChem CID162108206
Molecular FormulaC29H20F3N7O3
Molecular Weight571.52 g/mol
Exact Mass571.16
IUPAC Name3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one
SMILESO=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2cnc(CO)nc2)o1
InChIInChI=1S/C29H20F3N7O3/c30-29(31,32)19-11-21(18-12-33-23(15-40)34-13-18)25(35-14-19)27-38-39-28(42-27)37-26-22(41)10-17-8-4-5-9-20(17)24(36-26)16-6-2-1-3-7-16/h1-9,11-14,26,40H,10,15H2,(H,37,39)
InChIKeyZFUFARNDJGCDFL-UHFFFAOYSA-N
XLogP4.50
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The IUPAC name of 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one (CID 162108206) is 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one.
What is the SMILES notation for 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The canonical SMILES for 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is O=C1Cc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ncc(C(F)(F)F)cc2-c2cnc(CO)nc2)o1.
What is the InChIKey of 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
The InChIKey is ZFUFARNDJGCDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N7O3/c30-29(31,32)19-11-21(18-12-33-23(15-40)34-13-18)25(35-14-19)27-38-39-28(42-27)37-26-22(41)10-17-8-4-5-9-20(17)24(36-26)16-6-2-1-3-7-16/h1-9,11-14,26,40H,10,15H2,(H,37,39).
What are the key properties of 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one?
3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one has a molecular weight of 571.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1-phenyl-3,5-dihydro-2-benzazepin-4-one is sourced from PubChem (CID 162108206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).