4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

C23H21FN6O2 — CID 136599569

IUPAC4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCN1CC2CC1CN2C(=O)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H21FN6O2/c1-29-9-13-8-12(29)10-30(13)23(32)11-5-6-15-17(7-11)27-21(26-15)19-20(25)18-14(24)3-2-4-16(18)28-22(19)31/h2-7,12-13H,8-10H2,1H3,(H,26,27)(H3,25,28,31)
InChIKeyLUHAUDDCLJNPQE-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.32
Rot. Bonds2

About 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one

4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (PubChem CID 136599569) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
PubChem CID136599569
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
SMILESCN1CC2CC1CN2C(=O)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C23H21FN6O2/c1-29-9-13-8-12(29)10-30(13)23(32)11-5-6-15-17(7-11)27-21(26-15)19-20(25)18-14(24)3-2-4-16(18)28-22(19)31/h2-7,12-13H,8-10H2,1H3,(H,26,27)(H3,25,28,31)
InChIKeyLUHAUDDCLJNPQE-UHFFFAOYSA-N
XLogP2.32
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The IUPAC name of 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one (CID 136599569) is 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is CN1CC2CC1CN2C(=O)c1ccc2nc(-c3c(N)c4c(F)cccc4[nH]c3=O)[nH]c2c1.
What is the InChIKey of 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
The InChIKey is LUHAUDDCLJNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-29-9-13-8-12(29)10-30(13)23(32)11-5-6-15-17(7-11)27-21(26-15)19-20(25)18-14(24)3-2-4-16(18)28-22(19)31/h2-7,12-13H,8-10H2,1H3,(H,26,27)(H3,25,28,31).
What are the key properties of 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one?
4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one has a molecular weight of 432.46 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-3-[6-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one is sourced from PubChem (CID 136599569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).