2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide

C25H22FN3O4 — CID 25465448

IUPAC2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESO=C(CN1C(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O)NCc1ccccc1F
InChIInChI=1S/C25H22FN3O4/c26-21-12-5-4-7-18(21)15-27-23(30)16-29-24(31)14-22(28-25(29)32)17-8-6-11-20(13-17)33-19-9-2-1-3-10-19/h1-13,22H,14-16H2,(H,27,30)(H,28,32)/t22-/m0/s1
InChIKeyFMCRQVRNNIRHOU-QFIPXVFZSA-N
MW447.47 g/mol
LogP3.92
Rot. Bonds7

About 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 25465448) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID25465448
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESO=C(CN1C(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O)NCc1ccccc1F
InChIInChI=1S/C25H22FN3O4/c26-21-12-5-4-7-18(21)15-27-23(30)16-29-24(31)14-22(28-25(29)32)17-8-6-11-20(13-17)33-19-9-2-1-3-10-19/h1-13,22H,14-16H2,(H,27,30)(H,28,32)/t22-/m0/s1
InChIKeyFMCRQVRNNIRHOU-QFIPXVFZSA-N
XLogP3.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[4-(3-methylphenyl)-2,6-dioxo-1,3-diazinan-1-yl]acetamide
CID 46044295
3-[[4-(4-fluorophenyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 42851608
6-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-2,4-dione
CID 154846556
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39577030
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-phenoxyphenyl)methyl]acetamide
CID 51656467
3-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-(3-phenoxyphenyl)propanamide
CID 42908374
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 113201993
N-[(2-fluorophenyl)methyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51195485
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-phenoxyphenyl)methyl]acetamide
CID 39576210
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031194
2-(4-benzylpiperidin-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 8539276
N-[(2-fluorophenyl)methyl]-2-(5-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 30847840

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 25465448) is 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide is O=C(CN1C(=O)C[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O)NCc1ccccc1F.
What is the InChIKey of 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is FMCRQVRNNIRHOU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22FN3O4/c26-21-12-5-4-7-18(21)15-27-23(30)16-29-24(31)14-22(28-25(29)32)17-8-6-11-20(13-17)33-19-9-2-1-3-10-19/h1-13,22H,14-16H2,(H,27,30)(H,28,32)/t22-/m0/s1.
What are the key properties of 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 447.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,6-dioxo-4-(3-phenoxyphenyl)-1,3-diazinan-1-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 25465448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).