1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one

C25H27F3N2O — CID 158951723

IUPAC1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]ncc3[C@@]23CCc2c(F)cccc23)C1.FC1(F)CCC1
InChIInChI=1S/C21H21FN2O.C4H6F2/c1-20(2)9-12-8-17-15(11-23-24-17)21(19(12)18(25)10-20)7-6-13-14(21)4-3-5-16(13)22;5-4(6)2-1-3-4/h3-5,11H,6-10H2,1-2H3,(H,23,24);1-3H2/t21-;/m0./s1
InChIKeyJLMYGYNBAGZUHN-BOXHHOBZSA-N
MW428.50 g/mol
LogP5.83
Rot. Bonds

About 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one

1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one (PubChem CID 158951723) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one.

Molecular Properties

Compound Name1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one
PubChem CID158951723
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]ncc3[C@@]23CCc2c(F)cccc23)C1.FC1(F)CCC1
InChIInChI=1S/C21H21FN2O.C4H6F2/c1-20(2)9-12-8-17-15(11-23-24-17)21(19(12)18(25)10-20)7-6-13-14(21)4-3-5-16(13)22;5-4(6)2-1-3-4/h3-5,11H,6-10H2,1-2H3,(H,23,24);1-3H2/t21-;/m0./s1
InChIKeyJLMYGYNBAGZUHN-BOXHHOBZSA-N
XLogP5.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-(2-chlorophenyl)-4,7,7-trimethyl-3-propan-2-yl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 157097364
(4R)-4-(3,5-dichlorophenyl)-4-ethyl-7,7-dimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 158150911
(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
ethane;8-fluoro-4-methyl-4-propan-2-yl-2,3-dihydro-1H-naphthalene
CID 176568525
4-(2-chlorophenyl)-3-cyclopropyl-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 147559806
6',6'-dimethylspiro[2,3-dihydro-1H-naphthalene-4,9'-5,7-dihydro-4H-benzo[f][1,3]benzothiazole]-8'-one
CID 158983321
(9S)-6,6-dimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
CID 160696275
3-cyclopropyl-4-(2-fluorophenyl)-4,7,7-trimethyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3-cyclopropyl-4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzonitrile;3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-cyclopropyl-4,7,7-trimethyl-4-[3-(trifluoromethyl)phenyl]-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 159406043
3-cyclopropyl-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
CID 148755676
2,6,6-trimethylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-9,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-8-one
CID 164958776
3-(4,7,7-trimethyl-5-oxo-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-4-yl)benzonitrile
CID 136980432
4,4,8-trifluoro-2,3-dihydro-1H-naphthalene
CID 84718996

Frequently Asked Questions

What is the IUPAC name of 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one?
The IUPAC name of 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one (CID 158951723) is 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one.
What is the SMILES notation for 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one?
The canonical SMILES for 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one is CC1(C)CC(=O)C2=C(Cc3[nH]ncc3[C@@]23CCc2c(F)cccc23)C1.FC1(F)CCC1.
What is the InChIKey of 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one?
The InChIKey is JLMYGYNBAGZUHN-BOXHHOBZSA-N. The full InChI is InChI=1S/C21H21FN2O.C4H6F2/c1-20(2)9-12-8-17-15(11-23-24-17)21(19(12)18(25)10-20)7-6-13-14(21)4-3-5-16(13)22;5-4(6)2-1-3-4/h3-5,11H,6-10H2,1-2H3,(H,23,24);1-3H2/t21-;/m0./s1.
What are the key properties of 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one?
1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one has a molecular weight of 428.50 g/mol, XLogP of 5.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluorocyclobutane;(3S)-7-fluoro-7',7'-dimethylspiro[1,2-dihydroindene-3,4'-1,6,8,9-tetrahydrobenzo[f]indazole]-5'-one is sourced from PubChem (CID 158951723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).