7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one

C27H26N4O — CID 571437

IUPAC7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one
SMILESCC(c1ccccc1)N1C(=O)n2nc(-c3ccccc3)nc2CCC1Cc1ccccc1
InChIInChI=1S/C27H26N4O/c1-20(22-13-7-3-8-14-22)30-24(19-21-11-5-2-6-12-21)17-18-25-28-26(29-31(25)27(30)32)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3
InChIKeySIGFRVCXJGCOIZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.53
Rot. Bonds5

About 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one

7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one (PubChem CID 571437) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one.

Molecular Properties

Compound Name7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one
PubChem CID571437
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one
SMILESCC(c1ccccc1)N1C(=O)n2nc(-c3ccccc3)nc2CCC1Cc1ccccc1
InChIInChI=1S/C27H26N4O/c1-20(22-13-7-3-8-14-22)30-24(19-21-11-5-2-6-12-21)17-18-25-28-26(29-31(25)27(30)32)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3
InChIKeySIGFRVCXJGCOIZ-UHFFFAOYSA-N
XLogP5.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one?
The IUPAC name of 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one (CID 571437) is 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one.
What is the SMILES notation for 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one?
The canonical SMILES for 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one is CC(c1ccccc1)N1C(=O)n2nc(-c3ccccc3)nc2CCC1Cc1ccccc1.
What is the InChIKey of 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one?
The InChIKey is SIGFRVCXJGCOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-20(22-13-7-3-8-14-22)30-24(19-21-11-5-2-6-12-21)17-18-25-28-26(29-31(25)27(30)32)23-15-9-4-10-16-23/h2-16,20,24H,17-19H2,1H3.
What are the key properties of 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one?
7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one has a molecular weight of 422.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-phenyl-6-(1-phenylethyl)-8,9-dihydro-7H-[1,2,4]triazolo[1,5-c][1,3]diazepin-5-one is sourced from PubChem (CID 571437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).