2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C28H34F3N5O4S — CID 58117747

IUPAC2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1)C(F)(F)F
InChIInChI=1S/C28H34F3N5O4S/c29-28(30,31)26(37)35-10-3-18-1-2-22(17-19(18)4-11-35)40-21-5-12-36(13-6-21)27-33-23-9-16-41(38)24(23)25(34-27)32-20-7-14-39-15-8-20/h1-2,17,20-21H,3-16H2,(H,32,33,34)
InChIKeyKHNCHUAQUPTZTC-UHFFFAOYSA-N
MW593.67 g/mol
LogP3.27
Rot. Bonds5

About 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 58117747) has the molecular formula C28H34F3N5O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID58117747
Molecular FormulaC28H34F3N5O4S
Molecular Weight593.67 g/mol
Exact Mass593.23
IUPAC Name2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESO=C(N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1)C(F)(F)F
InChIInChI=1S/C28H34F3N5O4S/c29-28(30,31)26(37)35-10-3-18-1-2-22(17-19(18)4-11-35)40-21-5-12-36(13-6-21)27-33-23-9-16-41(38)24(23)25(34-27)32-20-7-14-39-15-8-20/h1-2,17,20-21H,3-16H2,(H,32,33,34)
InChIKeyKHNCHUAQUPTZTC-UHFFFAOYSA-N
XLogP3.27
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.67
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 58117747) is 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is O=C(N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is KHNCHUAQUPTZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O4S/c29-28(30,31)26(37)35-10-3-18-1-2-22(17-19(18)4-11-35)40-21-5-12-36(13-6-21)27-33-23-9-16-41(38)24(23)25(34-27)32-20-7-14-39-15-8-20/h1-2,17,20-21H,3-16H2,(H,32,33,34).
What are the key properties of 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 593.67 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 58117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).