2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide

C28H23N3O3 — CID 90466880

IUPAC2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide
SMILESCCc1cccc(O)c1C(=O)Nc1ccc(C2=NCC(=O)Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C28H23N3O3/c1-2-17-7-5-9-23(32)25(17)28(34)30-20-13-10-19(11-14-20)26-22-15-12-18-6-3-4-8-21(18)27(22)31-24(33)16-29-26/h3-15,32H,2,16H2,1H3,(H,30,34)(H,31,33)
InChIKeyZCRBIEVIRLWVNR-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.15
Rot. Bonds4

About 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide

2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide (PubChem CID 90466880) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide
PubChem CID90466880
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide
SMILESCCc1cccc(O)c1C(=O)Nc1ccc(C2=NCC(=O)Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C28H23N3O3/c1-2-17-7-5-9-23(32)25(17)28(34)30-20-13-10-19(11-14-20)26-22-15-12-18-6-3-4-8-21(18)27(22)31-24(33)16-29-26/h3-15,32H,2,16H2,1H3,(H,30,34)(H,31,33)
InChIKeyZCRBIEVIRLWVNR-UHFFFAOYSA-N
XLogP5.15
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide?
The IUPAC name of 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide (CID 90466880) is 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide.
What is the SMILES notation for 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide?
The canonical SMILES for 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide is CCc1cccc(O)c1C(=O)Nc1ccc(C2=NCC(=O)Nc3c2ccc2ccccc32)cc1.
What is the InChIKey of 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide?
The InChIKey is ZCRBIEVIRLWVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-2-17-7-5-9-23(32)25(17)28(34)30-20-13-10-19(11-14-20)26-22-15-12-18-6-3-4-8-21(18)27(22)31-24(33)16-29-26/h3-15,32H,2,16H2,1H3,(H,30,34)(H,31,33).
What are the key properties of 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide?
2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide has a molecular weight of 449.51 g/mol, XLogP of 5.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-hydroxy-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]benzamide is sourced from PubChem (CID 90466880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).