(2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide

C16H20FN3O2 — CID 129399602

IUPAC(2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
SMILESC[C@@H]1OCCC[C@H]1C(=O)NCCc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C16H20FN3O2/c1-10-12(3-2-8-22-10)16(21)18-7-6-15-19-13-5-4-11(17)9-14(13)20-15/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)/t10-,12+/m0/s1
InChIKeyYGHRBQPGHLFAMY-CMPLNLGQSA-N
MW305.35 g/mol
LogP2.18
Rot. Bonds4

About (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide

(2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide (PubChem CID 129399602) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
PubChem CID129399602
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name(2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
SMILESC[C@@H]1OCCC[C@H]1C(=O)NCCc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C16H20FN3O2/c1-10-12(3-2-8-22-10)16(21)18-7-6-15-19-13-5-4-11(17)9-14(13)20-15/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)/t10-,12+/m0/s1
InChIKeyYGHRBQPGHLFAMY-CMPLNLGQSA-N
XLogP2.18
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide?
The IUPAC name of (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide (CID 129399602) is (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide?
The canonical SMILES for (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide is C[C@@H]1OCCC[C@H]1C(=O)NCCc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide?
The InChIKey is YGHRBQPGHLFAMY-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-10-12(3-2-8-22-10)16(21)18-7-6-15-19-13-5-4-11(17)9-14(13)20-15/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,18,21)(H,19,20)/t10-,12+/m0/s1.
What are the key properties of (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide?
(2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide has a molecular weight of 305.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide is sourced from PubChem (CID 129399602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).