(5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione

C21H20N2O3 — CID 155619112

IUPAC(5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione
SMILESCN1C(=O)NC[C@H](C2=CCc3ccc(OCc4ccccc4)cc32)C1=O
InChIInChI=1S/C21H20N2O3/c1-23-20(24)19(12-22-21(23)25)17-10-8-15-7-9-16(11-18(15)17)26-13-14-5-3-2-4-6-14/h2-7,9-11,19H,8,12-13H2,1H3,(H,22,25)/t19-/m1/s1
InChIKeyJDOVMLNAWSPIRN-LJQANCHMSA-N
MW348.40 g/mol
LogP3.00
Rot. Bonds4

About (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione

(5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione (PubChem CID 155619112) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione
PubChem CID155619112
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione
SMILESCN1C(=O)NC[C@H](C2=CCc3ccc(OCc4ccccc4)cc32)C1=O
InChIInChI=1S/C21H20N2O3/c1-23-20(24)19(12-22-21(23)25)17-10-8-15-7-9-16(11-18(15)17)26-13-14-5-3-2-4-6-14/h2-7,9-11,19H,8,12-13H2,1H3,(H,22,25)/t19-/m1/s1
InChIKeyJDOVMLNAWSPIRN-LJQANCHMSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione (CID 155619112) is (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione is CN1C(=O)NC[C@H](C2=CCc3ccc(OCc4ccccc4)cc32)C1=O.
What is the InChIKey of (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione?
The InChIKey is JDOVMLNAWSPIRN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-23-20(24)19(12-22-21(23)25)17-10-8-15-7-9-16(11-18(15)17)26-13-14-5-3-2-4-6-14/h2-7,9-11,19H,8,12-13H2,1H3,(H,22,25)/t19-/m1/s1.
What are the key properties of (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione?
(5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-5-(6-phenylmethoxy-3H-inden-1-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 155619112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).