2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole

C13H14FN3O2 — CID 86637334

IUPAC2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
SMILESF[C@H]1CN[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)C1
InChIInChI=1S/C13H14FN3O2/c14-7-3-10(15-6-7)13-16-8-4-11-12(5-9(8)17-13)19-2-1-18-11/h4-5,7,10,15H,1-3,6H2,(H,16,17)/t7-,10+/m1/s1
InChIKeyMJXJOTJMCAHHTQ-XCBNKYQSSA-N
MW263.27 g/mol
LogP1.71
Rot. Bonds1

About 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole

2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 86637334) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID86637334
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
SMILESF[C@H]1CN[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)C1
InChIInChI=1S/C13H14FN3O2/c14-7-3-10(15-6-7)13-16-8-4-11-12(5-9(8)17-13)19-2-1-18-11/h4-5,7,10,15H,1-3,6H2,(H,16,17)/t7-,10+/m1/s1
InChIKeyMJXJOTJMCAHHTQ-XCBNKYQSSA-N
XLogP1.71
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole with MolForge

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Related Compounds

2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[4-[2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazole
CID 67106752
2-(2,2,3,3-tetramethylcyclopropyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 66477298
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551600
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiane 1,1-dioxide
CID 104520286
2-(oxan-3-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 55151063
2-(oxolan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43168748
3-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)cyclohexan-1-amine
CID 63044200
2-(1-cyclopropylethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 83154943
6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethanamine;dihydrochloride
CID 167719364
2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525449
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 79797944
2-pyrimidin-5-yl-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 102922100

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole (CID 86637334) is 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole is F[C@H]1CN[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)C1.
What is the InChIKey of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is MJXJOTJMCAHHTQ-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-7-3-10(15-6-7)13-16-8-4-11-12(5-9(8)17-13)19-2-1-18-11/h4-5,7,10,15H,1-3,6H2,(H,16,17)/t7-,10+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole?
2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 263.27 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 86637334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).