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

C18H26FN3O3 — CID 163181781

IUPAC(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN1CCN([C@@H]2[C@@H]3OC[C@H](O3)[C@@H](NCc3ccc(F)cc3)[C@@H]2O)CC1
InChIInChI=1S/C18H26FN3O3/c1-21-6-8-22(9-7-21)16-17(23)15(14-11-24-18(16)25-14)20-10-12-2-4-13(19)5-3-12/h2-5,14-18,20,23H,6-11H2,1H3/t14-,15+,16-,17-,18+/m0/s1
InChIKeyZJYPCSGNRAODJB-FLXSYLCISA-N
MW351.42 g/mol
LogP0.02
Rot. Bonds4

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

(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 163181781) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID163181781
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Name(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESCN1CCN([C@@H]2[C@@H]3OC[C@H](O3)[C@@H](NCc3ccc(F)cc3)[C@@H]2O)CC1
InChIInChI=1S/C18H26FN3O3/c1-21-6-8-22(9-7-21)16-17(23)15(14-11-24-18(16)25-14)20-10-12-2-4-13(19)5-3-12/h2-5,14-18,20,23H,6-11H2,1H3/t14-,15+,16-,17-,18+/m0/s1
InChIKeyZJYPCSGNRAODJB-FLXSYLCISA-N
XLogP0.02
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577275
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338224
4-(4-methylpiperazin-1-yl)-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 75111362
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
4-(diethylamino)-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419498
4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419548
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
(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
(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163051413
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338230
(1S,2S,3S,4R,5R)-2-[(2-methoxyphenyl)methylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960448

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 163181781) is (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is CN1CCN([C@@H]2[C@@H]3OC[C@H](O3)[C@@H](NCc3ccc(F)cc3)[C@@H]2O)CC1.
What is the InChIKey of (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZJYPCSGNRAODJB-FLXSYLCISA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-21-6-8-22(9-7-21)16-17(23)15(14-11-24-18(16)25-14)20-10-12-2-4-13(19)5-3-12/h2-5,14-18,20,23H,6-11H2,1H3/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 351.42 g/mol, XLogP of 0.02, 4 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-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 163181781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).