(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C21H26FN3O3 — CID 163134982

IUPAC(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN(CCc1ccccn1)[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C21H26FN3O3/c1-25(11-9-16-4-2-3-10-23-16)19-20(26)18(17-13-27-21(19)28-17)24-12-14-5-7-15(22)8-6-14/h2-8,10,17-21,24,26H,9,11-13H2,1H3/t17-,18+,19-,20-,21+/m0/s1
InChIKeyHPJDUOOCKMEFLG-HGJUEJDCSA-N
MW387.46 g/mol
LogP1.34
Rot. Bonds7

About (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163134982) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID163134982
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN(CCc1ccccn1)[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C21H26FN3O3/c1-25(11-9-16-4-2-3-10-23-16)19-20(26)18(17-13-27-21(19)28-17)24-12-14-5-7-15(22)8-6-14/h2-8,10,17-21,24,26H,9,11-13H2,1H3/t17-,18+,19-,20-,21+/m0/s1
InChIKeyHPJDUOOCKMEFLG-HGJUEJDCSA-N
XLogP1.34
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163134982) is (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is CN(CCc1ccccn1)[C@@H]1[C@@H]2OC[C@H](O2)[C@@H](NCc2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is HPJDUOOCKMEFLG-HGJUEJDCSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-25(11-9-16-4-2-3-10-23-16)19-20(26)18(17-13-27-21(19)28-17)24-12-14-5-7-15(22)8-6-14/h2-8,10,17-21,24,26H,9,11-13H2,1H3/t17-,18+,19-,20-,21+/m0/s1.
What are the key properties of (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 387.46 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-[methyl(2-pyridin-2-ylethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163134982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).