(4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]

C24H29FN2O3 — CID 142958465

IUPAC(4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]
SMILESC=CCOCC1COC2(CCCC3Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIInChI=1S/C24H29FN2O3/c1-3-11-28-15-21-16-29-24(30-21)10-4-5-18-12-22-17(13-23(18,24)2)14-26-27(22)20-8-6-19(25)7-9-20/h3,6-9,14,18,21H,1,4-5,10-13,15-16H2,2H3/t18?,21?,23-,24?/m0/s1
InChIKeyFRVMOQOYXYFCPQ-JLCROMLJSA-N
MW412.51 g/mol
LogP4.23
Rot. Bonds5

About (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]

(4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole] (PubChem CID 142958465) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]
PubChem CID142958465
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]
SMILESC=CCOCC1COC2(CCCC3Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIInChI=1S/C24H29FN2O3/c1-3-11-28-15-21-16-29-24(30-21)10-4-5-18-12-22-17(13-23(18,24)2)14-26-27(22)20-8-6-19(25)7-9-20/h3,6-9,14,18,21H,1,4-5,10-13,15-16H2,2H3/t18?,21?,23-,24?/m0/s1
InChIKeyFRVMOQOYXYFCPQ-JLCROMLJSA-N
XLogP4.23
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]?
The IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole] (CID 142958465) is (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole].
What is the SMILES notation for (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]?
The canonical SMILES for (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole] is C=CCOCC1COC2(CCCC3Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1.
What is the InChIKey of (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]?
The InChIKey is FRVMOQOYXYFCPQ-JLCROMLJSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-3-11-28-15-21-16-29-24(30-21)10-4-5-18-12-22-17(13-23(18,24)2)14-26-27(22)20-8-6-19(25)7-9-20/h3,6-9,14,18,21H,1,4-5,10-13,15-16H2,2H3/t18?,21?,23-,24?/m0/s1.
What are the key properties of (4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole]?
(4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole] has a molecular weight of 412.51 g/mol, XLogP of 4.23, 5 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'a-methyl-4-(prop-2-enoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8,8a,9-hexahydrobenzo[f]indazole] is sourced from PubChem (CID 142958465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).