2,2-difluoro-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]propan-1-one

C29H37F2N5O4S — CID 58117779

IUPAC2,2-difluoro-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]propan-1-one
SMILESCC(F)(F)C(=O)N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1
InChIInChI=1S/C29H37F2N5O4S/c1-29(30,31)27(37)35-11-4-19-2-3-23(18-20(19)5-12-35)40-22-6-13-36(14-7-22)28-33-24-10-17-41(38)25(24)26(34-28)32-21-8-15-39-16-9-21/h2-3,18,21-22H,4-17H2,1H3,(H,32,33,34)
InChIKeyRKLPVSURTSXDNW-UHFFFAOYSA-N
MW589.71 g/mol
LogP3.36
Rot. Bonds6

About 2,2-difluoro-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]propan-1-one

2,2-difluoro-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]propan-1-one (PubChem CID 58117779) has the molecular formula C29H37F2N5O4S and a molecular weight of 589.71 g/mol. Its IUPAC name is 2,2-difluoro-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]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-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]propan-1-one
PubChem CID58117779
Molecular FormulaC29H37F2N5O4S
Molecular Weight589.71 g/mol
Exact Mass589.25
IUPAC Name2,2-difluoro-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]propan-1-one
SMILESCC(F)(F)C(=O)N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1
InChIInChI=1S/C29H37F2N5O4S/c1-29(30,31)27(37)35-11-4-19-2-3-23(18-20(19)5-12-35)40-22-6-13-36(14-7-22)28-33-24-10-17-41(38)25(24)26(34-28)32-21-8-15-39-16-9-21/h2-3,18,21-22H,4-17H2,1H3,(H,32,33,34)
InChIKeyRKLPVSURTSXDNW-UHFFFAOYSA-N
XLogP3.36
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,2-difluoro-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]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-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]propan-1-one?
The IUPAC name of 2,2-difluoro-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]propan-1-one (CID 58117779) is 2,2-difluoro-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]propan-1-one.
What is the SMILES notation for 2,2-difluoro-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]propan-1-one?
The canonical SMILES for 2,2-difluoro-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]propan-1-one is CC(F)(F)C(=O)N1CCc2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2CC1.
What is the InChIKey of 2,2-difluoro-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]propan-1-one?
The InChIKey is RKLPVSURTSXDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O4S/c1-29(30,31)27(37)35-11-4-19-2-3-23(18-20(19)5-12-35)40-22-6-13-36(14-7-22)28-33-24-10-17-41(38)25(24)26(34-28)32-21-8-15-39-16-9-21/h2-3,18,21-22H,4-17H2,1H3,(H,32,33,34).
What are the key properties of 2,2-difluoro-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]propan-1-one?
2,2-difluoro-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]propan-1-one has a molecular weight of 589.71 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-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]propan-1-one is sourced from PubChem (CID 58117779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).