(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane

C25H35FN2O3 — CID 142958485

IUPAC(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
SMILESCC.CC.COCC1COC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIInChI=1S/C21H23FN2O3.2C2H6/c1-20-10-14-11-23-24(17-5-3-16(22)4-6-17)19(14)9-15(20)7-8-21(20)26-13-18(27-21)12-25-2;2*1-2/h3-6,9,11,18H,7-8,10,12-13H2,1-2H3;2*1-2H3/t18?,20-,21?;;/m0../s1
InChIKeyDMBQHBASXDHDKR-WOFUOMNXSA-N
MW430.56 g/mol
LogP5.56
Rot. Bonds3

About (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane

(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane (PubChem CID 142958485) has the molecular formula C25H35FN2O3 and a molecular weight of 430.56 g/mol. Its IUPAC name is (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane.

Molecular Properties

Compound Name(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
PubChem CID142958485
Molecular FormulaC25H35FN2O3
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
SMILESCC.CC.COCC1COC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIInChI=1S/C21H23FN2O3.2C2H6/c1-20-10-14-11-23-24(17-5-3-16(22)4-6-17)19(14)9-15(20)7-8-21(20)26-13-18(27-21)12-25-2;2*1-2/h3-6,9,11,18H,7-8,10,12-13H2,1-2H3;2*1-2H3/t18?,20-,21?;;/m0../s1
InChIKeyDMBQHBASXDHDKR-WOFUOMNXSA-N
XLogP5.56
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 142958404
(2S,4R,4'aS)-4-ethenyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11302609
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
(4S,4'aS,5S)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis(phenylmethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4S,5S)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,5R)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 159171094
1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 75019977
(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713719
(3aR,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 160972508
(4'aS)-4-ethyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS)-1'-(4-fluorophenyl)-4,4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-propylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 160723081
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709

Frequently Asked Questions

What is the IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane?
The IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane (CID 142958485) is (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane.
What is the SMILES notation for (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane?
The canonical SMILES for (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane is CC.CC.COCC1COC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1.
What is the InChIKey of (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane?
The InChIKey is DMBQHBASXDHDKR-WOFUOMNXSA-N. The full InChI is InChI=1S/C21H23FN2O3.2C2H6/c1-20-10-14-11-23-24(17-5-3-16(22)4-6-17)19(14)9-15(20)7-8-21(20)26-13-18(27-21)12-25-2;2*1-2/h3-6,9,11,18H,7-8,10,12-13H2,1-2H3;2*1-2H3/t18?,20-,21?;;/m0../s1.
What are the key properties of (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane?
(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane has a molecular weight of 430.56 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane is sourced from PubChem (CID 142958485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).