(4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one

C48H48F4N4O4 — CID 160536636

IUPAC(4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@@]23COc2ccccc23)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@]23COc2ccccc23)C1
InChIInChI=1S/2C24H24F2N2O2/c2*1-22(2)8-13-7-16-20(21(28-27-16)14-9-23(25,26)10-14)24(19(13)17(29)11-22)12-30-18-6-4-3-5-15(18)24/h2*3-6,14H,7-12H2,1-2H3,(H,27,28)/t2*24-/m10/s1
InChIKeyQWFXKXSIJWSXHF-STCDVQFJSA-N
MW820.93 g/mol
LogP9.69
Rot. Bonds2

About (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one

(4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one (PubChem CID 160536636) has the molecular formula C48H48F4N4O4 and a molecular weight of 820.93 g/mol. Its IUPAC name is (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one.

Molecular Properties

Compound Name(4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one
PubChem CID160536636
Molecular FormulaC48H48F4N4O4
Molecular Weight820.93 g/mol
Exact Mass820.36
IUPAC Name(4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@@]23COc2ccccc23)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@]23COc2ccccc23)C1
InChIInChI=1S/2C24H24F2N2O2/c2*1-22(2)8-13-7-16-20(21(28-27-16)14-9-23(25,26)10-14)24(19(13)17(29)11-22)12-30-18-6-4-3-5-15(18)24/h2*3-6,14H,7-12H2,1-2H3,(H,27,28)/t2*24-/m10/s1
InChIKeyQWFXKXSIJWSXHF-STCDVQFJSA-N
XLogP9.69
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.93
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one?
The IUPAC name of (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one (CID 160536636) is (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one.
What is the SMILES notation for (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one?
The canonical SMILES for (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one is CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@@]23COc2ccccc23)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@]23COc2ccccc23)C1.
What is the InChIKey of (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one?
The InChIKey is QWFXKXSIJWSXHF-STCDVQFJSA-N. The full InChI is InChI=1S/2C24H24F2N2O2/c2*1-22(2)8-13-7-16-20(21(28-27-16)14-9-23(25,26)10-14)24(19(13)17(29)11-22)12-30-18-6-4-3-5-15(18)24/h2*3-6,14H,7-12H2,1-2H3,(H,27,28)/t2*24-/m10/s1.
What are the key properties of (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one?
(4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one has a molecular weight of 820.93 g/mol, XLogP of 9.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;(4S)-3-(3,3-difluorocyclobutyl)-7,7-dimethylspiro[1,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one is sourced from PubChem (CID 160536636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).