ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C23H28N2O5 — CID 160521893

IUPACethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCC.COc1c2n(cc(C(=O)CCc3ccccc3)c1=O)C[C@@H]1OC[C@@H](C)N1C2=O
InChIInChI=1S/C21H22N2O5.C2H6/c1-13-12-28-17-11-22-10-15(16(24)9-8-14-6-4-3-5-7-14)19(25)20(27-2)18(22)21(26)23(13)17;1-2/h3-7,10,13,17H,8-9,11-12H2,1-2H3;1-2H3/t13-,17+;/m1./s1
InChIKeyQUJOHFSYIFPCJV-YNDBEVAQSA-N
MW412.49 g/mol
LogP2.90
Rot. Bonds5

About ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 160521893) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Nameethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID160521893
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nameethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESCC.COc1c2n(cc(C(=O)CCc3ccccc3)c1=O)C[C@@H]1OC[C@@H](C)N1C2=O
InChIInChI=1S/C21H22N2O5.C2H6/c1-13-12-28-17-11-22-10-15(16(24)9-8-14-6-4-3-5-7-14)19(25)20(27-2)18(22)21(26)23(13)17;1-2/h3-7,10,13,17H,8-9,11-12H2,1-2H3;1-2H3/t13-,17+;/m1./s1
InChIKeyQUJOHFSYIFPCJV-YNDBEVAQSA-N
XLogP2.90
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 160521893) is ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is CC.COc1c2n(cc(C(=O)CCc3ccccc3)c1=O)C[C@@H]1OC[C@@H](C)N1C2=O.
What is the InChIKey of ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is QUJOHFSYIFPCJV-YNDBEVAQSA-N. The full InChI is InChI=1S/C21H22N2O5.C2H6/c1-13-12-28-17-11-22-10-15(16(24)9-8-14-6-4-3-5-7-14)19(25)20(27-2)18(22)21(26)23(13)17;1-2/h3-7,10,13,17H,8-9,11-12H2,1-2H3;1-2H3/t13-,17+;/m1./s1.
What are the key properties of ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 412.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S,6R)-10-methoxy-6-methyl-12-(3-phenylpropanoyl)-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 160521893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).