8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one

C26H28F2N4O2 — CID 169194697

IUPAC8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc3c(cc12)C1(CCOCC1)C(=O)N3C
InChIInChI=1S/C26H28F2N4O2/c1-15(17-6-5-7-18(12-17)25(3,27)28)29-23-20-14-22-21(13-19(20)16(2)30-31-23)26(24(33)32(22)4)8-10-34-11-9-26/h5-7,12-15H,8-11H2,1-4H3,(H,29,31)/t15-/m1/s1
InChIKeyQQXNUYCJEDYPBZ-OAHLLOKOSA-N
MW466.53 g/mol
LogP5.25
Rot. Bonds4

About 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one

8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one (PubChem CID 169194697) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one.

Molecular Properties

Compound Name8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
PubChem CID169194697
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc3c(cc12)C1(CCOCC1)C(=O)N3C
InChIInChI=1S/C26H28F2N4O2/c1-15(17-6-5-7-18(12-17)25(3,27)28)29-23-20-14-22-21(13-19(20)16(2)30-31-23)26(24(33)32(22)4)8-10-34-11-9-26/h5-7,12-15H,8-11H2,1-4H3,(H,29,31)/t15-/m1/s1
InChIKeyQQXNUYCJEDYPBZ-OAHLLOKOSA-N
XLogP5.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194859
8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194694
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
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194772
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194833
8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194724
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
CID 169194911
8'-chloro-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 167311043
1,3,3,5-tetramethyl-8-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrrolo[2,3-g]phthalazin-2-one
CID 167310881
4'-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-2',6'-dimethylspiro[oxane-4,8'-pyrrolo[2,3-g]quinazoline]-7'-one
CID 175593873
1,8-dimethyl-3-(oxan-4-yl)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-2-one
CID 176733421
3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
CID 169194932

Frequently Asked Questions

What is the IUPAC name of 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one?
The IUPAC name of 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one (CID 169194697) is 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one.
What is the SMILES notation for 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one?
The canonical SMILES for 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one is Cc1nnc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc3c(cc12)C1(CCOCC1)C(=O)N3C.
What is the InChIKey of 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one?
The InChIKey is QQXNUYCJEDYPBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-15(17-6-5-7-18(12-17)25(3,27)28)29-23-20-14-22-21(13-19(20)16(2)30-31-23)26(24(33)32(22)4)8-10-34-11-9-26/h5-7,12-15H,8-11H2,1-4H3,(H,29,31)/t15-/m1/s1.
What are the key properties of 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one?
8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one has a molecular weight of 466.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one is sourced from PubChem (CID 169194697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).