N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide

C21H26FN3O3 — CID 5176463

IUPACN-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccccc1F)C(=O)N1CCCN(Cc2ccco2)CC1
InChIInChI=1S/C21H26FN3O3/c1-16(26)23-20(14-17-6-2-3-8-19(17)22)21(27)25-10-5-9-24(11-12-25)15-18-7-4-13-28-18/h2-4,6-8,13,20H,5,9-12,14-15H2,1H3,(H,23,26)
InChIKeyZOLGLJHTKQAZKN-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.20
Rot. Bonds6

About N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide

N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 5176463) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID5176463
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC NameN-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(Cc1ccccc1F)C(=O)N1CCCN(Cc2ccco2)CC1
InChIInChI=1S/C21H26FN3O3/c1-16(26)23-20(14-17-6-2-3-8-19(17)22)21(27)25-10-5-9-24(11-12-25)15-18-7-4-13-28-18/h2-4,6-8,13,20H,5,9-12,14-15H2,1H3,(H,23,26)
InChIKeyZOLGLJHTKQAZKN-UHFFFAOYSA-N
XLogP2.20
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide (CID 5176463) is N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide is CC(=O)NC(Cc1ccccc1F)C(=O)N1CCCN(Cc2ccco2)CC1.
What is the InChIKey of N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is ZOLGLJHTKQAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-16(26)23-20(14-17-6-2-3-8-19(17)22)21(27)25-10-5-9-24(11-12-25)15-18-7-4-13-28-18/h2-4,6-8,13,20H,5,9-12,14-15H2,1H3,(H,23,26).
What are the key properties of N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide?
N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 387.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)-1-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 5176463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).