2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide

C16H21FN2O2 — CID 91919453

IUPAC2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
SMILESCCC1(C(=O)NCc2cccc(F)c2)CCCCC(=O)N1
InChIInChI=1S/C16H21FN2O2/c1-2-16(9-4-3-8-14(20)19-16)15(21)18-11-12-6-5-7-13(17)10-12/h5-7,10H,2-4,8-9,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyRIAAWXHIENBMBU-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.28
Rot. Bonds4

About 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide

2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide (PubChem CID 91919453) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
PubChem CID91919453
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide
SMILESCCC1(C(=O)NCc2cccc(F)c2)CCCCC(=O)N1
InChIInChI=1S/C16H21FN2O2/c1-2-16(9-4-3-8-14(20)19-16)15(21)18-11-12-6-5-7-13(17)10-12/h5-7,10H,2-4,8-9,11H2,1H3,(H,18,21)(H,19,20)
InChIKeyRIAAWXHIENBMBU-UHFFFAOYSA-N
XLogP2.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The IUPAC name of 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide (CID 91919453) is 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide.
What is the SMILES notation for 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The canonical SMILES for 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide is CCC1(C(=O)NCc2cccc(F)c2)CCCCC(=O)N1.
What is the InChIKey of 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
The InChIKey is RIAAWXHIENBMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-16(9-4-3-8-14(20)19-16)15(21)18-11-12-6-5-7-13(17)10-12/h5-7,10H,2-4,8-9,11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide?
2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide has a molecular weight of 292.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(3-fluorophenyl)methyl]-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 91919453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).