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

C25H28FN3O3 — CID 122573838

IUPAC1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCNC(=O)CC3(C)C)oc12
InChIInChI=1S/C25H28FN3O3/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)29-11-10-27-21(30)14-25(29,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,27,30)
InChIKeyZXXXWERNMBFJMK-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.67
Rot. Bonds2

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

1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one (PubChem CID 122573838) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one
PubChem CID122573838
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one
SMILESCC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCNC(=O)CC3(C)C)oc12
InChIInChI=1S/C25H28FN3O3/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)29-11-10-27-21(30)14-25(29,4)5/h6-9,12-13H,10-11,14H2,1-5H3,(H,27,30)
InChIKeyZXXXWERNMBFJMK-UHFFFAOYSA-N
XLogP4.67
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one (CID 122573838) is 1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one is CC(C)(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCNC(=O)CC3(C)C)oc12.
What is the InChIKey of 1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one?
The InChIKey is ZXXXWERNMBFJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/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)29-11-10-27-21(30)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-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one?
1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one has a molecular weight of 437.52 g/mol, XLogP of 4.67, 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-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-7,7-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 122573838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).