2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide

C13H14FN5O — CID 87056658

IUPAC2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cc(F)cc2[nH]c(N3C[C@@H]4C[C@@H]3CN4)nc12
InChIInChI=1S/C13H14FN5O/c14-6-1-9(12(15)20)11-10(2-6)17-13(18-11)19-5-7-3-8(19)4-16-7/h1-2,7-8,16H,3-5H2,(H2,15,20)(H,17,18)/t7-,8+/m0/s1
InChIKeySKIWTZUAADIEIB-JGVFFNPUSA-N
MW275.29 g/mol
LogP0.35
Rot. Bonds2

About 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide

2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide (PubChem CID 87056658) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
PubChem CID87056658
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cc(F)cc2[nH]c(N3C[C@@H]4C[C@@H]3CN4)nc12
InChIInChI=1S/C13H14FN5O/c14-6-1-9(12(15)20)11-10(2-6)17-13(18-11)19-5-7-3-8(19)4-16-7/h1-2,7-8,16H,3-5H2,(H2,15,20)(H,17,18)/t7-,8+/m0/s1
InChIKeySKIWTZUAADIEIB-JGVFFNPUSA-N
XLogP0.35
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide (CID 87056658) is 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide is NC(=O)c1cc(F)cc2[nH]c(N3C[C@@H]4C[C@@H]3CN4)nc12.
What is the InChIKey of 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide?
The InChIKey is SKIWTZUAADIEIB-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H14FN5O/c14-6-1-9(12(15)20)11-10(2-6)17-13(18-11)19-5-7-3-8(19)4-16-7/h1-2,7-8,16H,3-5H2,(H2,15,20)(H,17,18)/t7-,8+/m0/s1.
What are the key properties of 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide?
2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide has a molecular weight of 275.29 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 87056658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).