(1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate

C19H22ClFN4O2 — CID 169215969

IUPAC(1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate
SMILESCC1(OC(=O)CN2C3CC2CN(Cc2nc4c(Cl)cc(F)cc4[nH]2)C3)CC1
InChIInChI=1S/C19H22ClFN4O2/c1-19(2-3-19)27-17(26)10-25-12-6-13(25)8-24(7-12)9-16-22-15-5-11(21)4-14(20)18(15)23-16/h4-5,12-13H,2-3,6-10H2,1H3,(H,22,23)
InChIKeyJTCTWTULHFATEQ-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.71
Rot. Bonds5

About (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate

(1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate (PubChem CID 169215969) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate
PubChem CID169215969
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name(1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate
SMILESCC1(OC(=O)CN2C3CC2CN(Cc2nc4c(Cl)cc(F)cc4[nH]2)C3)CC1
InChIInChI=1S/C19H22ClFN4O2/c1-19(2-3-19)27-17(26)10-25-12-6-13(25)8-24(7-12)9-16-22-15-5-11(21)4-14(20)18(15)23-16/h4-5,12-13H,2-3,6-10H2,1H3,(H,22,23)
InChIKeyJTCTWTULHFATEQ-UHFFFAOYSA-N
XLogP2.71
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate with MolForge

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Related Compounds

4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
CID 169215932
N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 169215895
4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
CID 169215717
4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole
CID 169215609
N-[2-[3-[(6-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-2,2-dimethylpropanamide
CID 169215769
2-[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(3-methyloxetan-3-yl)acetamide
CID 169215700
N-tert-butyl-2-[3-[(4-chloro-6-fluoro-1,3-benzoxazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215853
N-tert-butyl-2-[3-[(4-chloro-7-methoxy-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215764
N-tert-butyl-2-[3-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 169215620
N-tert-butyl-2-[3-[[7-(difluoromethoxy)-4-fluoro-1H-benzimidazol-2-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 169215780
2-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole
CID 169215587
2-[3-[(7-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-[3-(trifluoromethyl)oxetan-3-yl]acetamide
CID 169215860

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate?
The IUPAC name of (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate (CID 169215969) is (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate.
What is the SMILES notation for (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate?
The canonical SMILES for (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate is CC1(OC(=O)CN2C3CC2CN(Cc2nc4c(Cl)cc(F)cc4[nH]2)C3)CC1.
What is the InChIKey of (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate?
The InChIKey is JTCTWTULHFATEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c1-19(2-3-19)27-17(26)10-25-12-6-13(25)8-24(7-12)9-16-22-15-5-11(21)4-14(20)18(15)23-16/h4-5,12-13H,2-3,6-10H2,1H3,(H,22,23).
What are the key properties of (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate?
(1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate has a molecular weight of 392.86 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 2-[3-[(4-chloro-6-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetate is sourced from PubChem (CID 169215969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).