1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one

C25H28ClN3O3 — CID 134296708

IUPAC1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCC(=O)NCC3(C)C)oc12
InChIInChI=1S/C25H28ClN3O3/c1-24(2,3)17-12-18(15-6-8-16(26)9-7-15)28-19-13-20(32-22(17)19)23(31)29-11-10-21(30)27-14-25(29,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,27,30)
InChIKeyFSEZJRNRDXRQSD-UHFFFAOYSA-N
MW453.97 g/mol
LogP5.19
Rot. Bonds2

About 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one

1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one (PubChem CID 134296708) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one
PubChem CID134296708
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCC(=O)NCC3(C)C)oc12
InChIInChI=1S/C25H28ClN3O3/c1-24(2,3)17-12-18(15-6-8-16(26)9-7-15)28-19-13-20(32-22(17)19)23(31)29-11-10-21(30)27-14-25(29,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,27,30)
InChIKeyFSEZJRNRDXRQSD-UHFFFAOYSA-N
XLogP5.19
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one (CID 134296708) is 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one is CC(C)(C)c1cc(-c2ccc(Cl)cc2)nc2cc(C(=O)N3CCC(=O)NCC3(C)C)oc12.
What is the InChIKey of 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one?
The InChIKey is FSEZJRNRDXRQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-24(2,3)17-12-18(15-6-8-16(26)9-7-15)28-19-13-20(32-22(17)19)23(31)29-11-10-21(30)27-14-25(29,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,27,30).
What are the key properties of 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one?
1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one has a molecular weight of 453.97 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 134296708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).