5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one

C30H24N4O — CID 121330625

IUPAC5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one
SMILESO=C1CN=C(c2ccc(-n3ccnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C30H24N4O/c35-28-20-32-29(26-16-13-22-8-4-5-9-25(22)30(26)33-28)23-11-14-24(15-12-23)34-19-18-31-27(34)17-10-21-6-2-1-3-7-21/h1-9,11-16,18-19H,10,17,20H2,(H,33,35)
InChIKeyXLRUFSOYBZOHFT-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.60
Rot. Bonds5

About 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one

5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one (PubChem CID 121330625) has the molecular formula C30H24N4O and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one.

Molecular Properties

Compound Name5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one
PubChem CID121330625
Molecular FormulaC30H24N4O
Molecular Weight456.55 g/mol
Exact Mass456.20
IUPAC Name5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one
SMILESO=C1CN=C(c2ccc(-n3ccnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C30H24N4O/c35-28-20-32-29(26-16-13-22-8-4-5-9-25(22)30(26)33-28)23-11-14-24(15-12-23)34-19-18-31-27(34)17-10-21-6-2-1-3-7-21/h1-9,11-16,18-19H,10,17,20H2,(H,33,35)
InChIKeyXLRUFSOYBZOHFT-UHFFFAOYSA-N
XLogP5.60
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one?
The IUPAC name of 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one (CID 121330625) is 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one.
What is the SMILES notation for 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one?
The canonical SMILES for 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one is O=C1CN=C(c2ccc(-n3ccnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one?
The InChIKey is XLRUFSOYBZOHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O/c35-28-20-32-29(26-16-13-22-8-4-5-9-25(22)30(26)33-28)23-11-14-24(15-12-23)34-19-18-31-27(34)17-10-21-6-2-1-3-7-21/h1-9,11-16,18-19H,10,17,20H2,(H,33,35).
What are the key properties of 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one?
5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one has a molecular weight of 456.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-phenylethyl)imidazol-1-yl]phenyl]-1,3-dihydrobenzo[i][1,4]benzodiazepin-2-one is sourced from PubChem (CID 121330625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).