1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone

C16H18N2O3 — CID 119416420

IUPAC1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)o1)N1CCCNCC1
InChIInChI=1S/C16H18N2O3/c19-16(18-11-4-9-17-10-12-18)14-7-8-15(21-14)20-13-5-2-1-3-6-13/h1-3,5-8,17H,4,9-12H2
InChIKeyNWFPGOHGELCUAV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.51
Rot. Bonds3

About 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone

1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone (PubChem CID 119416420) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone
PubChem CID119416420
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone
SMILESO=C(c1ccc(Oc2ccccc2)o1)N1CCCNCC1
InChIInChI=1S/C16H18N2O3/c19-16(18-11-4-9-17-10-12-18)14-7-8-15(21-14)20-13-5-2-1-3-6-13/h1-3,5-8,17H,4,9-12H2
InChIKeyNWFPGOHGELCUAV-UHFFFAOYSA-N
XLogP2.51
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-phenoxyphenyl)furan-2-yl]-piperazin-1-ylmethanone
CID 44585671
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
CID 120657669
[4-(methylamino)piperidin-1-yl]-(5-phenoxyfuran-2-yl)methanone;hydrochloride
CID 119561915
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-phenoxyfuran-2-yl)methanone
CID 56891178
(2R)-1-(5-phenoxyfuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370875
(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(5-phenoxyfuran-2-yl)methanone
CID 166216191
benzyl 1-(5-phenoxyfuran-2-carbonyl)azetidine-3-carboxylate
CID 75450126
1,4-diazepan-1-yl-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 94296837
[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-(5-phenoxyfuran-2-yl)methanone
CID 135098413
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119416732
(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-(5-phenoxyfuran-2-yl)methanone
CID 56752988

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone (CID 119416420) is 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone is O=C(c1ccc(Oc2ccccc2)o1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone?
The InChIKey is NWFPGOHGELCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-16(18-11-4-9-17-10-12-18)14-7-8-15(21-14)20-13-5-2-1-3-6-13/h1-3,5-8,17H,4,9-12H2.
What are the key properties of 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone?
1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone has a molecular weight of 286.33 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(5-phenoxyfuran-2-yl)methanone is sourced from PubChem (CID 119416420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).