1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

C17H23N3O — CID 56891229

IUPAC1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cc(N2CCCN(Cc3ccc(C)o3)CC2)ccn1
InChIInChI=1S/C17H23N3O/c1-14-12-16(6-7-18-14)20-9-3-8-19(10-11-20)13-17-5-4-15(2)21-17/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyNCFVFHWRZFVKKY-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.00
Rot. Bonds3

About 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane (PubChem CID 56891229) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
PubChem CID56891229
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane
SMILESCc1cc(N2CCCN(Cc3ccc(C)o3)CC2)ccn1
InChIInChI=1S/C17H23N3O/c1-14-12-16(6-7-18-14)20-9-3-8-19(10-11-20)13-17-5-4-15(2)21-17/h4-7,12H,3,8-11,13H2,1-2H3
InChIKeyNCFVFHWRZFVKKY-UHFFFAOYSA-N
XLogP3.00
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane (CID 56891229) is 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane is Cc1cc(N2CCCN(Cc3ccc(C)o3)CC2)ccn1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
The InChIKey is NCFVFHWRZFVKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-14-12-16(6-7-18-14)20-9-3-8-19(10-11-20)13-17-5-4-15(2)21-17/h4-7,12H,3,8-11,13H2,1-2H3.
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane?
1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane has a molecular weight of 285.39 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 56891229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).