(7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione

C19H19NO5 — CID 101187810

IUPAC(7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione
SMILESC[C@]12OC(=O)C=C(OCCCc3ccccc3)C1C1C(=O)NC(=O)C12
InChIInChI=1S/C19H19NO5/c1-19-15(14-16(19)18(23)20-17(14)22)12(10-13(21)25-19)24-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,14-16H,5,8-9H2,1H3,(H,20,22,23)/t14?,15?,16?,19-/m0/s1
InChIKeyJBJJHBWPBZLMDI-MHLNYNPLSA-N
MW341.36 g/mol
LogP1.35
Rot. Bonds5

About (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione

(7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione (PubChem CID 101187810) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione
PubChem CID101187810
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione
SMILESC[C@]12OC(=O)C=C(OCCCc3ccccc3)C1C1C(=O)NC(=O)C12
InChIInChI=1S/C19H19NO5/c1-19-15(14-16(19)18(23)20-17(14)22)12(10-13(21)25-19)24-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,14-16H,5,8-9H2,1H3,(H,20,22,23)/t14?,15?,16?,19-/m0/s1
InChIKeyJBJJHBWPBZLMDI-MHLNYNPLSA-N
XLogP1.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione (CID 101187810) is (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione is C[C@]12OC(=O)C=C(OCCCc3ccccc3)C1C1C(=O)NC(=O)C12.
What is the InChIKey of (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is JBJJHBWPBZLMDI-MHLNYNPLSA-N. The full InChI is InChI=1S/C19H19NO5/c1-19-15(14-16(19)18(23)20-17(14)22)12(10-13(21)25-19)24-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,14-16H,5,8-9H2,1H3,(H,20,22,23)/t14?,15?,16?,19-/m0/s1.
What are the key properties of (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione?
(7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 341.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-11-(3-phenylpropoxy)-8-oxa-4-azatricyclo[5.4.0.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 101187810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).