N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide

C18H26FN3O3 — CID 167911742

IUPACN-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)NCC1CCCCN(C(=O)CC2CC(F)C2)C1
InChIInChI=1S/C18H26FN3O3/c1-12-16(10-21-25-12)18(24)20-9-13-4-2-3-5-22(11-13)17(23)8-14-6-15(19)7-14/h10,13-15H,2-9,11H2,1H3,(H,20,24)
InChIKeyMQMGVNDVFHPHJP-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.48
Rot. Bonds5

About N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide

N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 167911742) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID167911742
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC NameN-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1oncc1C(=O)NCC1CCCCN(C(=O)CC2CC(F)C2)C1
InChIInChI=1S/C18H26FN3O3/c1-12-16(10-21-25-12)18(24)20-9-13-4-2-3-5-22(11-13)17(23)8-14-6-15(19)7-14/h10,13-15H,2-9,11H2,1H3,(H,20,24)
InChIKeyMQMGVNDVFHPHJP-UHFFFAOYSA-N
XLogP2.48
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 167911742) is N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1oncc1C(=O)NCC1CCCCN(C(=O)CC2CC(F)C2)C1.
What is the InChIKey of N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is MQMGVNDVFHPHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-12-16(10-21-25-12)18(24)20-9-13-4-2-3-5-22(11-13)17(23)8-14-6-15(19)7-14/h10,13-15H,2-9,11H2,1H3,(H,20,24).
What are the key properties of N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 351.42 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-fluorocyclobutyl)acetyl]azepan-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 167911742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).