6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one

C22H22F2N4O3 — CID 165396421

IUPAC6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)CCC32COC(=O)N2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C22H22F2N4O3/c1-11-16(29)9-28(11)19-25-17(14-5-7-22(23,24)18(14)26-19)13-2-3-15-12(8-13)4-6-21(15)10-31-20(30)27-21/h2-3,8,11,16,29H,4-7,9-10H2,1H3,(H,27,30)/t11-,16+,21?/m0/s1
InChIKeyMBIPODDHQXCGSM-GMBVVQPZSA-N
MW428.44 g/mol
LogP2.63
Rot. Bonds2

About 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one

6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one (PubChem CID 165396421) has the molecular formula C22H22F2N4O3 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one.

Molecular Properties

Compound Name6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one
PubChem CID165396421
Molecular FormulaC22H22F2N4O3
Molecular Weight428.44 g/mol
Exact Mass428.17
IUPAC Name6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one
SMILESC[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)CCC32COC(=O)N2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C22H22F2N4O3/c1-11-16(29)9-28(11)19-25-17(14-5-7-22(23,24)18(14)26-19)13-2-3-15-12(8-13)4-6-21(15)10-31-20(30)27-21/h2-3,8,11,16,29H,4-7,9-10H2,1H3,(H,27,30)/t11-,16+,21?/m0/s1
InChIKeyMBIPODDHQXCGSM-GMBVVQPZSA-N
XLogP2.63
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one with MolForge

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Related Compounds

6'-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 165396636
(4R)-6'-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 165397396
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,5'-morpholine]-3'-one
CID 165396935
(3R)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-methylspiro[2H-1-benzofuran-3,5'-imidazolidine]-2',4'-dione
CID 165396195
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1'-ethyl-5'-hydroxyspiro[2H-1-benzofuran-3,4'-imidazolidine]-2'-one
CID 167207449
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3'-propylspiro[2H-1-benzofuran-3,5'-imidazolidine]-2',4'-dione
CID 165396780
8-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,2-difluoro-3,4-dihydro-1,4-benzoxazepin-5-one
CID 165396871
1-(7,7-difluoro-4-spiro[3,4-dihydro-2H-isoquinoline-1,3'-oxetane]-6-yl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)azetidin-3-ol
CID 165396668
[(3S)-6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-3-yl]methanesulfonamide
CID 167408831
8-[7,7-difluoro-2-[(2S)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-(fluoromethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167207551
(2S)-1-[7,7-difluoro-4-[3-(methylsulfanylamino)-2,3-dihydro-1H-inden-5-yl]-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 167207731
(2S,3R)-1-[4-[4-(4-aminooxan-4-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165397213

Frequently Asked Questions

What is the IUPAC name of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one?
The IUPAC name of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one (CID 165396421) is 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one.
What is the SMILES notation for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one?
The canonical SMILES for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one is C[C@H]1[C@H](O)CN1c1nc(-c2ccc3c(c2)CCC32COC(=O)N2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one?
The InChIKey is MBIPODDHQXCGSM-GMBVVQPZSA-N. The full InChI is InChI=1S/C22H22F2N4O3/c1-11-16(29)9-28(11)19-25-17(14-5-7-22(23,24)18(14)26-19)13-2-3-15-12(8-13)4-6-21(15)10-31-20(30)27-21/h2-3,8,11,16,29H,4-7,9-10H2,1H3,(H,27,30)/t11-,16+,21?/m0/s1.
What are the key properties of 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one?
6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one has a molecular weight of 428.44 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7,7-difluoro-2-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[1,2-dihydroindene-3,4'-1,3-oxazolidine]-2'-one is sourced from PubChem (CID 165396421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).