4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide

C16H22FN5O — CID 71967888

IUPAC4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCCn1c(CN2CCCN(C(N)=O)CC2)nc2cc(F)ccc21
InChIInChI=1S/C16H22FN5O/c1-2-22-14-5-4-12(17)10-13(14)19-15(22)11-20-6-3-7-21(9-8-20)16(18)23/h4-5,10H,2-3,6-9,11H2,1H3,(H2,18,23)
InChIKeyJYRYBUBCLMNJKR-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.78
Rot. Bonds3

About 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide

4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 71967888) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID71967888
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCCn1c(CN2CCCN(C(N)=O)CC2)nc2cc(F)ccc21
InChIInChI=1S/C16H22FN5O/c1-2-22-14-5-4-12(17)10-13(14)19-15(22)11-20-6-3-7-21(9-8-20)16(18)23/h4-5,10H,2-3,6-9,11H2,1H3,(H2,18,23)
InChIKeyJYRYBUBCLMNJKR-UHFFFAOYSA-N
XLogP1.78
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide (CID 71967888) is 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide is CCn1c(CN2CCCN(C(N)=O)CC2)nc2cc(F)ccc21.
What is the InChIKey of 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is JYRYBUBCLMNJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-2-22-14-5-4-12(17)10-13(14)19-15(22)11-20-6-3-7-21(9-8-20)16(18)23/h4-5,10H,2-3,6-9,11H2,1H3,(H2,18,23).
What are the key properties of 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71967888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).