3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C21H24N4O4 — CID 119043241

IUPAC3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCOc1ccc(C(=O)N2CCCN(CCn3c(=O)oc4cccnc43)CC2)cc1
InChIInChI=1S/C21H24N4O4/c1-28-17-7-5-16(6-8-17)20(26)24-11-3-10-23(12-14-24)13-15-25-19-18(29-21(25)27)4-2-9-22-19/h2,4-9H,3,10-15H2,1H3
InChIKeyUDCAGGYZQSHJRN-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.85
Rot. Bonds5

About 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 119043241) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID119043241
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCOc1ccc(C(=O)N2CCCN(CCn3c(=O)oc4cccnc43)CC2)cc1
InChIInChI=1S/C21H24N4O4/c1-28-17-7-5-16(6-8-17)20(26)24-11-3-10-23(12-14-24)13-15-25-19-18(29-21(25)27)4-2-9-22-19/h2,4-9H,3,10-15H2,1H3
InChIKeyUDCAGGYZQSHJRN-UHFFFAOYSA-N
XLogP1.85
TPSA80.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-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 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 119043241) is 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is COc1ccc(C(=O)N2CCCN(CCn3c(=O)oc4cccnc43)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is UDCAGGYZQSHJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-28-17-7-5-16(6-8-17)20(26)24-11-3-10-23(12-14-24)13-15-25-19-18(29-21(25)27)4-2-9-22-19/h2,4-9H,3,10-15H2,1H3.
What are the key properties of 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 396.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 119043241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).