(4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one

C21H21FN2O2 — CID 11152360

IUPAC(4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CCC(=O)O1
InChIInChI=1S/C21H21FN2O2/c1-20-12-14-13-23-24(17-6-4-16(22)5-7-17)18(14)11-15(20)3-2-9-21(20)10-8-19(25)26-21/h4-7,11,13H,2-3,8-10,12H2,1H3/t20-,21+/m0/s1
InChIKeyMXKOJKWWCFAQAU-LEWJYISDSA-N
MW352.41 g/mol
LogP4.22
Rot. Bonds1

About (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one

(4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one (PubChem CID 11152360) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one
PubChem CID11152360
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CCC(=O)O1
InChIInChI=1S/C21H21FN2O2/c1-20-12-14-13-23-24(17-6-4-16(22)5-7-17)18(14)11-15(20)3-2-9-21(20)10-8-19(25)26-21/h4-7,11,13H,2-3,8-10,12H2,1H3/t20-,21+/m0/s1
InChIKeyMXKOJKWWCFAQAU-LEWJYISDSA-N
XLogP4.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-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

2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-6-fluorobenzamide
CID 24964443
2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]propan-2-ol
CID 11244720
(4aS)-1-(4-fluorophenyl)-4a-methyl-1,4,4a,6,7,8-hexahydro-5H-benzo[f]indazol-5-one-5-ethylene ketal
CID 11256303
(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11316115
(4R,4'aS,5R)-4,5-dibutyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11442368
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzamide
CID 24964440
(4R,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 44402683
(4R,4'aS,5R)-4,5-diethyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 44402754
(4R,4'aS,5R)-4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 44402799
(4R,4'aS,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-dipropylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 44402820
(4R,4'aS,6R)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 44402841
(4'aS)-1'-(4-fluorophenyl)-4'a,5,5-trimethylspiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 44402847

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one?
The IUPAC name of (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one (CID 11152360) is (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one.
What is the SMILES notation for (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one?
The canonical SMILES for (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@]21CCC(=O)O1.
What is the InChIKey of (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one?
The InChIKey is MXKOJKWWCFAQAU-LEWJYISDSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-20-12-14-13-23-24(17-6-4-16(22)5-7-17)18(14)11-15(20)3-2-9-21(20)10-8-19(25)26-21/h4-7,11,13H,2-3,8-10,12H2,1H3/t20-,21+/m0/s1.
What are the key properties of (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one?
(4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one has a molecular weight of 352.41 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-1-(4-fluorophenyl)-4a-methylspiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,5'-oxolane]-2'-one is sourced from PubChem (CID 11152360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).