(5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one

C25H22N2O3 — CID 2427856

IUPAC(5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@H](c2cccc(OCc3ccccc3)c2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-17-22(24(28)19-11-6-3-7-12-19)23(27-25(29)26-17)20-13-8-14-21(15-20)30-16-18-9-4-2-5-10-18/h2-15,22-23H,1,16H2,(H2,26,27,29)/t22-,23+/m0/s1
InChIKeyVZUNBIPXJZGNFJ-XZOQPEGZSA-N
MW398.46 g/mol
LogP4.63
Rot. Bonds6

About (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one

(5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one (PubChem CID 2427856) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one
PubChem CID2427856
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@H](c2cccc(OCc3ccccc3)c2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-17-22(24(28)19-11-6-3-7-12-19)23(27-25(29)26-17)20-13-8-14-21(15-20)30-16-18-9-4-2-5-10-18/h2-15,22-23H,1,16H2,(H2,26,27,29)/t22-,23+/m0/s1
InChIKeyVZUNBIPXJZGNFJ-XZOQPEGZSA-N
XLogP4.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,6R)-5-benzoyl-4-methylidene-6-(3-methylphenyl)-1,3-diazinan-2-one
CID 2369403
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
(4R)-5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7811036
5-benzoyl-6-methyl-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 4565972
2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 4067959
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
ethyl 4-hydroxy-2-oxo-6-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 45124239
(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2392471
2-phenylethyl (4S)-6-methyl-2-oxo-4-(3-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1110660
(5R,6R)-5-benzoyl-4-methylidene-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2392565
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
cyclooctyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4077950

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one?
The IUPAC name of (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one (CID 2427856) is (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one.
What is the SMILES notation for (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one?
The canonical SMILES for (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one is C=C1NC(=O)N[C@H](c2cccc(OCc3ccccc3)c2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one?
The InChIKey is VZUNBIPXJZGNFJ-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-17-22(24(28)19-11-6-3-7-12-19)23(27-25(29)26-17)20-13-8-14-21(15-20)30-16-18-9-4-2-5-10-18/h2-15,22-23H,1,16H2,(H2,26,27,29)/t22-,23+/m0/s1.
What are the key properties of (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one?
(5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one has a molecular weight of 398.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2427856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).