(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C18H28FN3O3 — CID 28960581

IUPAC(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN(C)CCN(C)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C18H28FN3O3/c1-21(2)8-9-22(3)16-17(23)15(14-11-24-18(16)25-14)20-10-12-4-6-13(19)7-5-12/h4-7,14-18,20,23H,8-11H2,1-3H3/t14-,15-,16-,17+,18-/m1/s1
InChIKeyJAABCQMKOYIOQH-HSFUPAIVSA-N
MW353.44 g/mol
LogP0.26
Rot. Bonds7

About (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 28960581) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID28960581
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Name(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN(C)CCN(C)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C18H28FN3O3/c1-21(2)8-9-22(3)16-17(23)15(14-11-24-18(16)25-14)20-10-12-4-6-13(19)7-5-12/h4-7,14-18,20,23H,8-11H2,1-3H3/t14-,15-,16-,17+,18-/m1/s1
InChIKeyJAABCQMKOYIOQH-HSFUPAIVSA-N
XLogP0.26
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 28960581) is (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is CN(C)CCN(C)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is JAABCQMKOYIOQH-HSFUPAIVSA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-21(2)8-9-22(3)16-17(23)15(14-11-24-18(16)25-14)20-10-12-4-6-13(19)7-5-12/h4-7,14-18,20,23H,8-11H2,1-3H3/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 353.44 g/mol, XLogP of 0.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 28960581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).