2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

C19H23F3N4O3S — CID 178123410

IUPAC2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESC=CCCC1CN(S(=O)(=O)C(F)(F)F)Cc2cc(OC)ccc2N1Cc1cnc[nH]1
InChIInChI=1S/C19H23F3N4O3S/c1-3-4-5-16-12-25(30(27,28)19(20,21)22)10-14-8-17(29-2)6-7-18(14)26(16)11-15-9-23-13-24-15/h3,6-9,13,16H,1,4-5,10-12H2,2H3,(H,23,24)
InChIKeyRRGDMPCQFOZFJI-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.42
Rot. Bonds7

About 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine

2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 178123410) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
PubChem CID178123410
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine
SMILESC=CCCC1CN(S(=O)(=O)C(F)(F)F)Cc2cc(OC)ccc2N1Cc1cnc[nH]1
InChIInChI=1S/C19H23F3N4O3S/c1-3-4-5-16-12-25(30(27,28)19(20,21)22)10-14-8-17(29-2)6-7-18(14)26(16)11-15-9-23-13-24-15/h3,6-9,13,16H,1,4-5,10-12H2,2H3,(H,23,24)
InChIKeyRRGDMPCQFOZFJI-UHFFFAOYSA-N
XLogP3.42
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The IUPAC name of 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine (CID 178123410) is 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The canonical SMILES for 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is C=CCCC1CN(S(=O)(=O)C(F)(F)F)Cc2cc(OC)ccc2N1Cc1cnc[nH]1.
What is the InChIKey of 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
The InChIKey is RRGDMPCQFOZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-3-4-5-16-12-25(30(27,28)19(20,21)22)10-14-8-17(29-2)6-7-18(14)26(16)11-15-9-23-13-24-15/h3,6-9,13,16H,1,4-5,10-12H2,2H3,(H,23,24).
What are the key properties of 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine?
2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 444.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1-(1H-imidazol-5-ylmethyl)-7-methoxy-4-(trifluoromethylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 178123410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).