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

C19H17BrN2O4 — CID 2200788

IUPAC(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@H](c2cc(Br)c(O)c(OC)c2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H17BrN2O4/c1-10-15(17(23)11-6-4-3-5-7-11)16(22-19(25)21-10)12-8-13(20)18(24)14(9-12)26-2/h3-9,15-16,24H,1H2,2H3,(H2,21,22,25)/t15-,16+/m0/s1
InChIKeyBMYGCJGZDRYSBN-JKSUJKDBSA-N
MW417.26 g/mol
LogP3.53
Rot. Bonds4

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

(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one (PubChem CID 2200788) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
PubChem CID2200788
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
SMILESC=C1NC(=O)N[C@H](c2cc(Br)c(O)c(OC)c2)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H17BrN2O4/c1-10-15(17(23)11-6-4-3-5-7-11)16(22-19(25)21-10)12-8-13(20)18(24)14(9-12)26-2/h3-9,15-16,24H,1H2,2H3,(H2,21,22,25)/t15-,16+/m0/s1
InChIKeyBMYGCJGZDRYSBN-JKSUJKDBSA-N
XLogP3.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one?
The IUPAC name of (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one (CID 2200788) is (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one.
What is the SMILES notation for (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one?
The canonical SMILES for (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one is C=C1NC(=O)N[C@H](c2cc(Br)c(O)c(OC)c2)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one?
The InChIKey is BMYGCJGZDRYSBN-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-10-15(17(23)11-6-4-3-5-7-11)16(22-19(25)21-10)12-8-13(20)18(24)14(9-12)26-2/h3-9,15-16,24H,1H2,2H3,(H2,21,22,25)/t15-,16+/m0/s1.
What are the key properties of (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one?
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one has a molecular weight of 417.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one is sourced from PubChem (CID 2200788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).