ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione

C23H38N2O2 — CID 91539963

IUPACethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione
SMILESC=C/C=C\C=C1\C=C2C(=O)N(C)C(C)C(=O)N(C)C2=CC1.CC.CC.CC
InChIInChI=1S/C17H20N2O2.3C2H6/c1-5-6-7-8-13-9-10-15-14(11-13)17(21)18(3)12(2)16(20)19(15)4;3*1-2/h5-8,10-12H,1,9H2,2-4H3;3*1-2H3/b7-6-,13-8+;;;
InChIKeyAKOJQEDVSRMQEF-JOHVJXEKSA-N
MW374.57 g/mol
LogP5.27
Rot. Bonds2

About ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione

ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 91539963) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Nameethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID91539963
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Nameethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione
SMILESC=C/C=C\C=C1\C=C2C(=O)N(C)C(C)C(=O)N(C)C2=CC1.CC.CC.CC
InChIInChI=1S/C17H20N2O2.3C2H6/c1-5-6-7-8-13-9-10-15-14(11-13)17(21)18(3)12(2)16(20)19(15)4;3*1-2/h5-8,10-12H,1,9H2,2-4H3;3*1-2H3/b7-6-,13-8+;;;
InChIKeyAKOJQEDVSRMQEF-JOHVJXEKSA-N
XLogP5.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione (CID 91539963) is ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione is C=C/C=C\C=C1\C=C2C(=O)N(C)C(C)C(=O)N(C)C2=CC1.CC.CC.CC.
What is the InChIKey of ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is AKOJQEDVSRMQEF-JOHVJXEKSA-N. The full InChI is InChI=1S/C17H20N2O2.3C2H6/c1-5-6-7-8-13-9-10-15-14(11-13)17(21)18(3)12(2)16(20)19(15)4;3*1-2/h5-8,10-12H,1,9H2,2-4H3;3*1-2H3/b7-6-,13-8+;;;.
What are the key properties of ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione?
ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 374.57 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(7E)-1,3,4-trimethyl-7-[(2Z)-penta-2,4-dienylidene]-3,8-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 91539963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).