7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one

C28H26ClN3O — CID 4663150

IUPAC7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESCC(C)c1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O/c1-18(2)19-8-10-21(11-9-19)27-24-25(20-6-4-3-5-7-20)30-16-17-31-26(24)28(33)32(27)23-14-12-22(29)13-15-23/h3-15,18,27,31H,16-17H2,1-2H3
InChIKeySPHBGXRLYCZYFZ-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.90
Rot. Bonds4

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

7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (PubChem CID 4663150) has the molecular formula C28H26ClN3O and a molecular weight of 455.99 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
PubChem CID4663150
Molecular FormulaC28H26ClN3O
Molecular Weight455.99 g/mol
Exact Mass455.18
IUPAC Name7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESCC(C)c1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O/c1-18(2)19-8-10-21(11-9-19)27-24-25(20-6-4-3-5-7-20)30-16-17-31-26(24)28(33)32(27)23-14-12-22(29)13-15-23/h3-15,18,27,31H,16-17H2,1-2H3
InChIKeySPHBGXRLYCZYFZ-UHFFFAOYSA-N
XLogP5.90
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The IUPAC name of 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (CID 4663150) is 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.
What is the SMILES notation for 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The canonical SMILES for 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is CC(C)c1ccc(C2C3=C(NCCN=C3c3ccccc3)C(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The InChIKey is SPHBGXRLYCZYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O/c1-18(2)19-8-10-21(11-9-19)27-24-25(20-6-4-3-5-7-20)30-16-17-31-26(24)28(33)32(27)23-14-12-22(29)13-15-23/h3-15,18,27,31H,16-17H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one has a molecular weight of 455.99 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-phenyl-6-(4-propan-2-ylphenyl)-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is sourced from PubChem (CID 4663150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).