[(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol

C20H23FN2O3 — CID 163891192

IUPAC[(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol
SMILESNC=C1C[C@]2(CO)CC3(CCC2=C/C1=N\c1ccc(F)cc1)OCCO3
InChIInChI=1S/C20H23FN2O3/c21-16-1-3-17(4-2-16)23-18-9-15-5-6-20(25-7-8-26-20)12-19(15,13-24)10-14(18)11-22/h1-4,9,11,24H,5-8,10,12-13,22H2/b14-11?,23-18+/t19-/m1/s1
InChIKeyPZSGXXHOVDTPQD-MDIPTBLASA-N
MW358.41 g/mol
LogP2.98
Rot. Bonds2

About [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol

[(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol (PubChem CID 163891192) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol
PubChem CID163891192
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name[(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol
SMILESNC=C1C[C@]2(CO)CC3(CCC2=C/C1=N\c1ccc(F)cc1)OCCO3
InChIInChI=1S/C20H23FN2O3/c21-16-1-3-17(4-2-16)23-18-9-15-5-6-20(25-7-8-26-20)12-19(15,13-24)10-14(18)11-22/h1-4,9,11,24H,5-8,10,12-13,22H2/b14-11?,23-18+/t19-/m1/s1
InChIKeyPZSGXXHOVDTPQD-MDIPTBLASA-N
XLogP2.98
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol?
The IUPAC name of [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol (CID 163891192) is [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol.
What is the SMILES notation for [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol?
The canonical SMILES for [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol is NC=C1C[C@]2(CO)CC3(CCC2=C/C1=N\c1ccc(F)cc1)OCCO3.
What is the InChIKey of [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol?
The InChIKey is PZSGXXHOVDTPQD-MDIPTBLASA-N. The full InChI is InChI=1S/C20H23FN2O3/c21-16-1-3-17(4-2-16)23-18-9-15-5-6-20(25-7-8-26-20)12-19(15,13-24)10-14(18)11-22/h1-4,9,11,24H,5-8,10,12-13,22H2/b14-11?,23-18+/t19-/m1/s1.
What are the key properties of [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol?
[(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol has a molecular weight of 358.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-6-(aminomethylidene)-7-(4-fluorophenyl)iminospiro[1,2,4,5-tetrahydronaphthalene-3,2'-1,3-dioxolane]-4a-yl]methanol is sourced from PubChem (CID 163891192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).