(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C21H23FN2O2 — CID 58713755

IUPAC(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCCO1
InChIInChI=1S/C21H23FN2O2/c1-20-13-15-14-23-24(18-7-5-17(22)6-8-18)19(15)12-16(20)4-2-9-21(20)25-10-3-11-26-21/h5-8,12,14H,2-4,9-11,13H2,1H3/t20-/m0/s1
InChIKeyFTQUYFJNXXWLQB-FQEVSTJZSA-N
MW354.43 g/mol
LogP4.27
Rot. Bonds1

About (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 58713755) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID58713755
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCCO1
InChIInChI=1S/C21H23FN2O2/c1-20-13-15-14-23-24(18-7-5-17(22)6-8-18)19(15)12-16(20)4-2-9-21(20)25-10-3-11-26-21/h5-8,12,14H,2-4,9-11,13H2,1H3/t20-/m0/s1
InChIKeyFTQUYFJNXXWLQB-FQEVSTJZSA-N
XLogP4.27
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 58713755) is (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCCC21OCCCO1.
What is the InChIKey of (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is FTQUYFJNXXWLQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-20-13-15-14-23-24(18-7-5-17(22)6-8-18)19(15)12-16(20)4-2-9-21(20)25-10-3-11-26-21/h5-8,12,14H,2-4,9-11,13H2,1H3/t20-/m0/s1.
What are the key properties of (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 354.43 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 58713755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).