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

C20H20N2O2 — CID 2392471

IUPAC(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@H](c2cc(C)ccc2C)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H20N2O2/c1-12-9-10-13(2)16(11-12)18-17(14(3)21-20(24)22-18)19(23)15-7-5-4-6-8-15/h4-11,17-18H,3H2,1-2H3,(H2,21,22,24)/t17-,18+/m0/s1
InChIKeyGWFHUBXNSPHPGF-ZWKOTPCHSA-N
MW320.39 g/mol
LogP3.67
Rot. Bonds3

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

(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one (PubChem CID 2392471) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one
PubChem CID2392471
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@H](c2cc(C)ccc2C)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C20H20N2O2/c1-12-9-10-13(2)16(11-12)18-17(14(3)21-20(24)22-18)19(23)15-7-5-4-6-8-15/h4-11,17-18H,3H2,1-2H3,(H2,21,22,24)/t17-,18+/m0/s1
InChIKeyGWFHUBXNSPHPGF-ZWKOTPCHSA-N
XLogP3.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5R,6R)-5-benzoyl-4-methylidene-6-(3-methylphenyl)-1,3-diazinan-2-one
CID 2369403
(5R,6R)-5-benzoyl-4-methylidene-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2392565
5-benzoyl-4-(3-fluorophenyl)-6-methylidene-1,3-diazinan-2-one
CID 4093145
methyl (4S,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2377256
(5R,6S)-5-(4-chlorobenzoyl)-4-methylidene-6-(2,4,6-trimethylphenyl)-1,3-diazinan-2-one
CID 2392345
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
(5R,6S)-5-benzoyl-4-methylidene-6-(3-phenylmethoxyphenyl)-1,3-diazinan-2-one
CID 2427856
(4R,5R)-4-(2,4-dimethylphenyl)-6-methylidene-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 2422962
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one
CID 2377246
(5S,6S)-N-(3,4-difluorophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2294678
methyl (4S,5R)-4-(2,5-dimethylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-5-carboxylate
CID 7030133
(5R,6S)-N-(4-bromophenyl)-4-methylidene-6-(2-methylphenyl)-2-oxo-1,3-diazinane-5-carboxamide
CID 2476460

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one?
The IUPAC name of (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one (CID 2392471) is (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one is C=C1NC(=O)N[C@H](c2cc(C)ccc2C)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one?
The InChIKey is GWFHUBXNSPHPGF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-9-10-13(2)16(11-12)18-17(14(3)21-20(24)22-18)19(23)15-7-5-4-6-8-15/h4-11,17-18H,3H2,1-2H3,(H2,21,22,24)/t17-,18+/m0/s1.
What are the key properties of (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one?
(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one has a molecular weight of 320.39 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one is sourced from PubChem (CID 2392471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).