4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole

C19H24ClFN4O — CID 169215717

IUPAC4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
SMILESFc1cc(Cl)c2nc(CN3CC4CC(C3)N4CC3CCOCC3)[nH]c2c1
InChIInChI=1S/C19H24ClFN4O/c20-16-5-13(21)6-17-19(16)23-18(22-17)11-24-9-14-7-15(10-24)25(14)8-12-1-3-26-4-2-12/h5-6,12,14-15H,1-4,7-11H2,(H,22,23)
InChIKeyRTRPEXBBLQHWGI-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.04
Rot. Bonds4

About 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole

4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole (PubChem CID 169215717) has the molecular formula C19H24ClFN4O and a molecular weight of 378.88 g/mol. Its IUPAC name is 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
PubChem CID169215717
Molecular FormulaC19H24ClFN4O
Molecular Weight378.88 g/mol
Exact Mass378.16
IUPAC Name4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
SMILESFc1cc(Cl)c2nc(CN3CC4CC(C3)N4CC3CCOCC3)[nH]c2c1
InChIInChI=1S/C19H24ClFN4O/c20-16-5-13(21)6-17-19(16)23-18(22-17)11-24-9-14-7-15(10-24)25(14)8-12-1-3-26-4-2-12/h5-6,12,14-15H,1-4,7-11H2,(H,22,23)
InChIKeyRTRPEXBBLQHWGI-UHFFFAOYSA-N
XLogP3.04
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-chloro-2-[[8-(2-cyclopentylethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-1H-benzimidazole
CID 169215609
(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
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
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-[[8-(3,3-dimethylbutyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-6-fluoro-4-methyl-1H-benzimidazole
CID 169215587
2-benzyl-4-chloro-6-fluoro-1H-benzimidazole
CID 134115858
1-[[3-[(7-chloro-4-fluoro-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-4,4-difluorocyclohexane-1-carbonitrile
CID 169215645
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-[1-(4-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetamide
CID 169215620
2-(chloromethyl)-4,6-difluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 115509514

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole?
The IUPAC name of 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole (CID 169215717) is 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole is Fc1cc(Cl)c2nc(CN3CC4CC(C3)N4CC3CCOCC3)[nH]c2c1.
What is the InChIKey of 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole?
The InChIKey is RTRPEXBBLQHWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN4O/c20-16-5-13(21)6-17-19(16)23-18(22-17)11-24-9-14-7-15(10-24)25(14)8-12-1-3-26-4-2-12/h5-6,12,14-15H,1-4,7-11H2,(H,22,23).
What are the key properties of 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole?
4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole has a molecular weight of 378.88 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-2-[[6-(oxan-4-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 169215717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).