methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate

C17H18FN3O4 — CID 155961886

IUPACmethyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2cc(F)cc3[nH]cnc23)C2(CC2)CO1
InChIInChI=1S/C17H18FN3O4/c1-24-14(22)6-11-7-21(17(2-3-17)8-25-11)16(23)12-4-10(18)5-13-15(12)20-9-19-13/h4-5,9,11H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyWOIPWCJXVKMFIE-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.64
Rot. Bonds3

About methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate

methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate (PubChem CID 155961886) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate
PubChem CID155961886
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Namemethyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2cc(F)cc3[nH]cnc23)C2(CC2)CO1
InChIInChI=1S/C17H18FN3O4/c1-24-14(22)6-11-7-21(17(2-3-17)8-25-11)16(23)12-4-10(18)5-13-15(12)20-9-19-13/h4-5,9,11H,2-3,6-8H2,1H3,(H,19,20)
InChIKeyWOIPWCJXVKMFIE-UHFFFAOYSA-N
XLogP1.64
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate with MolForge

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Related Compounds

(6-fluoro-1H-benzimidazol-4-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119542588
(6-fluoro-1H-benzimidazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576176
(6-fluoro-1H-benzimidazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394746
(4-aminopiperidin-1-yl)-(6-fluoro-1H-benzimidazol-4-yl)methanone
CID 119372809
(3S,4S)-1-(6-fluoro-1H-benzimidazole-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120953397
(6-fluoro-1H-benzimidazol-4-yl)-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]methanone
CID 95345286
(3R,4R)-4-cyclopropyl-1-(6-fluoro-1H-benzimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979753
6-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 120890655
methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate
CID 166283777
(6-fluoro-1H-benzimidazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427531
(6-fluoro-1H-benzimidazol-4-yl)-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129427532
N-[1-(aminomethyl)cyclopentyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 119564817

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate?
The IUPAC name of methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate (CID 155961886) is methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate.
What is the SMILES notation for methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate?
The canonical SMILES for methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate is COC(=O)CC1CN(C(=O)c2cc(F)cc3[nH]cnc23)C2(CC2)CO1.
What is the InChIKey of methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate?
The InChIKey is WOIPWCJXVKMFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-24-14(22)6-11-7-21(17(2-3-17)8-25-11)16(23)12-4-10(18)5-13-15(12)20-9-19-13/h4-5,9,11H,2-3,6-8H2,1H3,(H,19,20).
What are the key properties of methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate?
methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate has a molecular weight of 347.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-fluoro-1H-benzimidazole-4-carbonyl)-7-oxa-4-azaspiro[2.5]octan-6-yl]acetate is sourced from PubChem (CID 155961886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).