5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one

C28H31F3N4O3 — CID 169194533

IUPAC5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc12)N(C)C(=O)C31CCOCC1
InChIInChI=1S/C28H31F3N4O3/c1-15(17-7-6-8-20(23(17)29)28(30,31)26(3,4)37)32-24-19-13-21-22(14-18(19)16(2)33-34-24)35(5)25(36)27(21)9-11-38-12-10-27/h6-8,13-15,37H,9-12H2,1-5H3,(H,32,34)/t15-/m1/s1
InChIKeyIKOVDVXWKJXCET-OAHLLOKOSA-N
MW528.58 g/mol
LogP5.14
Rot. Bonds5

About 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one

5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one (PubChem CID 169194533) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one.

Molecular Properties

Compound Name5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one
PubChem CID169194533
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc12)N(C)C(=O)C31CCOCC1
InChIInChI=1S/C28H31F3N4O3/c1-15(17-7-6-8-20(23(17)29)28(30,31)26(3,4)37)32-24-19-13-21-22(14-18(19)16(2)33-34-24)35(5)25(36)27(21)9-11-38-12-10-27/h6-8,13-15,37H,9-12H2,1-5H3,(H,32,34)/t15-/m1/s1
InChIKeyIKOVDVXWKJXCET-OAHLLOKOSA-N
XLogP5.14
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one?
The IUPAC name of 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one (CID 169194533) is 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one.
What is the SMILES notation for 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one?
The canonical SMILES for 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc3c(cc12)N(C)C(=O)C31CCOCC1.
What is the InChIKey of 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one?
The InChIKey is IKOVDVXWKJXCET-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-15(17-7-6-8-20(23(17)29)28(30,31)26(3,4)37)32-24-19-13-21-22(14-18(19)16(2)33-34-24)35(5)25(36)27(21)9-11-38-12-10-27/h6-8,13-15,37H,9-12H2,1-5H3,(H,32,34)/t15-/m1/s1.
What are the key properties of 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one?
5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one has a molecular weight of 528.58 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1',8'-dimethylspiro[oxane-4,3'-pyrrolo[2,3-g]phthalazine]-2'-one is sourced from PubChem (CID 169194533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).