4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

C22H23FN4O2 — CID 46053795

IUPAC4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccoc3)CC2)nc1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-19-4-2-18(3-5-19)22(28)25-20-6-7-21(24-14-20)27-10-1-9-26(11-12-27)15-17-8-13-29-16-17/h2-8,13-14,16H,1,9-12,15H2,(H,25,28)
InChIKeySICNKTZDBKYDID-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.78
Rot. Bonds5

About 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 46053795) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
PubChem CID46053795
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3ccoc3)CC2)nc1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-19-4-2-18(3-5-19)22(28)25-20-6-7-21(24-14-20)27-10-1-9-26(11-12-27)15-17-8-13-29-16-17/h2-8,13-14,16H,1,9-12,15H2,(H,25,28)
InChIKeySICNKTZDBKYDID-UHFFFAOYSA-N
XLogP3.78
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 46053795) is 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCCN(Cc3ccoc3)CC2)nc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The InChIKey is SICNKTZDBKYDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-19-4-2-18(3-5-19)22(28)25-20-6-7-21(24-14-20)27-10-1-9-26(11-12-27)15-17-8-13-29-16-17/h2-8,13-14,16H,1,9-12,15H2,(H,25,28).
What are the key properties of 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 394.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46053795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).