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

C19H23ClFN5O2 — CID 169215700

IUPAC2-[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
SMILESCC1(NC(=O)CN2C3CC2CN(Cc2nc4c(F)ccc(Cl)c4[nH]2)C3)COC1
InChIInChI=1S/C19H23ClFN5O2/c1-19(9-28-10-19)24-16(27)8-26-11-4-12(26)6-25(5-11)7-15-22-17-13(20)2-3-14(21)18(17)23-15/h2-3,11-12H,4-10H2,1H3,(H,22,23)(H,24,27)
InChIKeyKMUBMNITPOPZLV-UHFFFAOYSA-N
MW407.88 g/mol
LogP1.52
Rot. Bonds5

About 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

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 (PubChem CID 169215700) has the molecular formula C19H23ClFN5O2 and a molecular weight of 407.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169215700
Molecular FormulaC19H23ClFN5O2
Molecular Weight407.88 g/mol
Exact Mass407.15
IUPAC Name2-[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
SMILESCC1(NC(=O)CN2C3CC2CN(Cc2nc4c(F)ccc(Cl)c4[nH]2)C3)COC1
InChIInChI=1S/C19H23ClFN5O2/c1-19(9-28-10-19)24-16(27)8-26-11-4-12(26)6-25(5-11)7-15-22-17-13(20)2-3-14(21)18(17)23-15/h2-3,11-12H,4-10H2,1H3,(H,22,23)(H,24,27)
InChIKeyKMUBMNITPOPZLV-UHFFFAOYSA-N
XLogP1.52
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(NC(=O)CN2C3CC2CN(Cc2nc4c(F)ccc(Cl)c4[nH]2)C3)COC1.
What is the InChIKey of 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?
The InChIKey is KMUBMNITPOPZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O2/c1-19(9-28-10-19)24-16(27)8-26-11-4-12(26)6-25(5-11)7-15-22-17-13(20)2-3-14(21)18(17)23-15/h2-3,11-12H,4-10H2,1H3,(H,22,23)(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 407.88 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169215700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).