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

C20H26ClFN4O — CID 169215932

IUPAC4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
SMILESCC1(CN2C3CC2CN(Cc2nc4c(Cl)cc(F)cc4[nH]2)C3)CCOCC1
InChIInChI=1S/C20H26ClFN4O/c1-20(2-4-27-5-3-20)12-26-14-8-15(26)10-25(9-14)11-18-23-17-7-13(22)6-16(21)19(17)24-18/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24)
InChIKeySHXCSFXHKRAHGK-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.43
Rot. Bonds4

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

4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole (PubChem CID 169215932) has the molecular formula C20H26ClFN4O and a molecular weight of 392.91 g/mol. Its IUPAC name is 4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
PubChem CID169215932
Molecular FormulaC20H26ClFN4O
Molecular Weight392.91 g/mol
Exact Mass392.18
IUPAC Name4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole
SMILESCC1(CN2C3CC2CN(Cc2nc4c(Cl)cc(F)cc4[nH]2)C3)CCOCC1
InChIInChI=1S/C20H26ClFN4O/c1-20(2-4-27-5-3-20)12-26-14-8-15(26)10-25(9-14)11-18-23-17-7-13(22)6-16(21)19(17)24-18/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24)
InChIKeySHXCSFXHKRAHGK-UHFFFAOYSA-N
XLogP3.43
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole?
The IUPAC name of 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) is 4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole is CC1(CN2C3CC2CN(Cc2nc4c(Cl)cc(F)cc4[nH]2)C3)CCOCC1.
What is the InChIKey of 4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole?
The InChIKey is SHXCSFXHKRAHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O/c1-20(2-4-27-5-3-20)12-26-14-8-15(26)10-25(9-14)11-18-23-17-7-13(22)6-16(21)19(17)24-18/h6-7,14-15H,2-5,8-12H2,1H3,(H,23,24).
What are the key properties of 4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole?
4-chloro-6-fluoro-2-[[6-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole has a molecular weight of 392.91 g/mol, XLogP of 3.43, 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-[(4-methyloxan-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 169215932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).