6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one

C26H22FN3O — CID 5298014

IUPAC6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESCc1ccc(C2=NCCNC3=C2C(c2ccccc2F)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C26H22FN3O/c1-17-11-13-18(14-12-17)23-22-24(29-16-15-28-23)26(31)30(19-7-3-2-4-8-19)25(22)20-9-5-6-10-21(20)27/h2-14,25,29H,15-16H2,1H3
InChIKeyIVCFRPALKQANDY-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.57
Rot. Bonds3

About 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one

6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (PubChem CID 5298014) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
PubChem CID5298014
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESCc1ccc(C2=NCCNC3=C2C(c2ccccc2F)N(c2ccccc2)C3=O)cc1
InChIInChI=1S/C26H22FN3O/c1-17-11-13-18(14-12-17)23-22-24(29-16-15-28-23)26(31)30(19-7-3-2-4-8-19)25(22)20-9-5-6-10-21(20)27/h2-14,25,29H,15-16H2,1H3
InChIKeyIVCFRPALKQANDY-UHFFFAOYSA-N
XLogP4.57
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The IUPAC name of 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (CID 5298014) is 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.
What is the SMILES notation for 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The canonical SMILES for 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is Cc1ccc(C2=NCCNC3=C2C(c2ccccc2F)N(c2ccccc2)C3=O)cc1.
What is the InChIKey of 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The InChIKey is IVCFRPALKQANDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-17-11-13-18(14-12-17)23-22-24(29-16-15-28-23)26(31)30(19-7-3-2-4-8-19)25(22)20-9-5-6-10-21(20)27/h2-14,25,29H,15-16H2,1H3.
What are the key properties of 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one has a molecular weight of 411.48 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-5-(4-methylphenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is sourced from PubChem (CID 5298014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).