1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one

C18H21N3O4 — CID 51075690

IUPAC1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one
SMILESCC(=O)N1CCCN(C(=O)c2ccc(Cn3ccccc3=O)o2)CC1
InChIInChI=1S/C18H21N3O4/c1-14(22)19-9-4-10-20(12-11-19)18(24)16-7-6-15(25-16)13-21-8-3-2-5-17(21)23/h2-3,5-8H,4,9-13H2,1H3
InChIKeyDTBWGPISOPQLKP-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.18
Rot. Bonds3

About 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one

1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one (PubChem CID 51075690) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one
PubChem CID51075690
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one
SMILESCC(=O)N1CCCN(C(=O)c2ccc(Cn3ccccc3=O)o2)CC1
InChIInChI=1S/C18H21N3O4/c1-14(22)19-9-4-10-20(12-11-19)18(24)16-7-6-15(25-16)13-21-8-3-2-5-17(21)23/h2-3,5-8H,4,9-13H2,1H3
InChIKeyDTBWGPISOPQLKP-UHFFFAOYSA-N
XLogP1.18
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one?
The IUPAC name of 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one (CID 51075690) is 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one is CC(=O)N1CCCN(C(=O)c2ccc(Cn3ccccc3=O)o2)CC1.
What is the InChIKey of 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one?
The InChIKey is DTBWGPISOPQLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-14(22)19-9-4-10-20(12-11-19)18(24)16-7-6-15(25-16)13-21-8-3-2-5-17(21)23/h2-3,5-8H,4,9-13H2,1H3.
What are the key properties of 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one?
1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one has a molecular weight of 343.38 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-acetyl-1,4-diazepane-1-carbonyl)furan-2-yl]methyl]pyridin-2-one is sourced from PubChem (CID 51075690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).