N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

C16H15FN4O4 — CID 122557570

IUPACN-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESO=C1CCC(C(=O)NCc2cc(-c3cccc(F)c3)no2)NC(=O)N1
InChIInChI=1S/C16H15FN4O4/c17-10-3-1-2-9(6-10)13-7-11(25-21-13)8-18-15(23)12-4-5-14(22)20-16(24)19-12/h1-3,6-7,12H,4-5,8H2,(H,18,23)(H2,19,20,22,24)
InChIKeyDIOHHUUBWOOEKF-UHFFFAOYSA-N
MW346.32 g/mol
LogP1.09
Rot. Bonds4

About N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (PubChem CID 122557570) has the molecular formula C16H15FN4O4 and a molecular weight of 346.32 g/mol. Its IUPAC name is N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
PubChem CID122557570
Molecular FormulaC16H15FN4O4
Molecular Weight346.32 g/mol
Exact Mass346.11
IUPAC NameN-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESO=C1CCC(C(=O)NCc2cc(-c3cccc(F)c3)no2)NC(=O)N1
InChIInChI=1S/C16H15FN4O4/c17-10-3-1-2-9(6-10)13-7-11(25-21-13)8-18-15(23)12-4-5-14(22)20-16(24)19-12/h1-3,6-7,12H,4-5,8H2,(H,18,23)(H2,19,20,22,24)
InChIKeyDIOHHUUBWOOEKF-UHFFFAOYSA-N
XLogP1.09
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide 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 N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The IUPAC name of N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (CID 122557570) is N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.
What is the SMILES notation for N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The canonical SMILES for N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is O=C1CCC(C(=O)NCc2cc(-c3cccc(F)c3)no2)NC(=O)N1.
What is the InChIKey of N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The InChIKey is DIOHHUUBWOOEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O4/c17-10-3-1-2-9(6-10)13-7-11(25-21-13)8-18-15(23)12-4-5-14(22)20-16(24)19-12/h1-3,6-7,12H,4-5,8H2,(H,18,23)(H2,19,20,22,24).
What are the key properties of N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide has a molecular weight of 346.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 122557570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).