2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide

C20H18F2N4O4 — CID 58350630

IUPAC2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide
SMILESO=C1Cc2ncc(NC(=O)C(=O)N3CCCN(c4ccc(F)c(F)c4)CC3)cc2O1
InChIInChI=1S/C20H18F2N4O4/c21-14-3-2-13(9-15(14)22)25-4-1-5-26(7-6-25)20(29)19(28)24-12-8-17-16(23-11-12)10-18(27)30-17/h2-3,8-9,11H,1,4-7,10H2,(H,24,28)
InChIKeyGQXIFCVWQLRLCK-UHFFFAOYSA-N
MW416.38 g/mol
LogP1.50
Rot. Bonds2

About 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide

2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide (PubChem CID 58350630) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide
PubChem CID58350630
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide
SMILESO=C1Cc2ncc(NC(=O)C(=O)N3CCCN(c4ccc(F)c(F)c4)CC3)cc2O1
InChIInChI=1S/C20H18F2N4O4/c21-14-3-2-13(9-15(14)22)25-4-1-5-26(7-6-25)20(29)19(28)24-12-8-17-16(23-11-12)10-18(27)30-17/h2-3,8-9,11H,1,4-7,10H2,(H,24,28)
InChIKeyGQXIFCVWQLRLCK-UHFFFAOYSA-N
XLogP1.50
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide?
The IUPAC name of 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide (CID 58350630) is 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide is O=C1Cc2ncc(NC(=O)C(=O)N3CCCN(c4ccc(F)c(F)c4)CC3)cc2O1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide?
The InChIKey is GQXIFCVWQLRLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c21-14-3-2-13(9-15(14)22)25-4-1-5-26(7-6-25)20(29)19(28)24-12-8-17-16(23-11-12)10-18(27)30-17/h2-3,8-9,11H,1,4-7,10H2,(H,24,28).
What are the key properties of 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide?
2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide has a molecular weight of 416.38 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-oxo-N-(2-oxo-3H-furo[3,2-b]pyridin-6-yl)acetamide is sourced from PubChem (CID 58350630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).