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

C25H19BrClN3O — CID 92822990

IUPAC(6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESO=C1C2=C(C(c3ccc(Cl)cc3)=NCCN2)[C@H](c2ccc(Br)cc2)N1c1ccccc1
InChIInChI=1S/C25H19BrClN3O/c26-18-10-6-17(7-11-18)24-21-22(16-8-12-19(27)13-9-16)28-14-15-29-23(21)25(31)30(24)20-4-2-1-3-5-20/h1-13,24,29H,14-15H2/t24-/m0/s1
InChIKeySZPVYFHTFGYMLF-DEOSSOPVSA-N
MW492.80 g/mol
LogP5.54
Rot. Bonds3

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

(6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (PubChem CID 92822990) has the molecular formula C25H19BrClN3O and a molecular weight of 492.80 g/mol. Its IUPAC name is (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name(6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
PubChem CID92822990
Molecular FormulaC25H19BrClN3O
Molecular Weight492.80 g/mol
Exact Mass491.04
IUPAC Name(6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESO=C1C2=C(C(c3ccc(Cl)cc3)=NCCN2)[C@H](c2ccc(Br)cc2)N1c1ccccc1
InChIInChI=1S/C25H19BrClN3O/c26-18-10-6-17(7-11-18)24-21-22(16-8-12-19(27)13-9-16)28-14-15-29-23(21)25(31)30(24)20-4-2-1-3-5-20/h1-13,24,29H,14-15H2/t24-/m0/s1
InChIKeySZPVYFHTFGYMLF-DEOSSOPVSA-N
XLogP5.54
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The IUPAC name of (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (CID 92822990) is (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.
What is the SMILES notation for (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The canonical SMILES for (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is O=C1C2=C(C(c3ccc(Cl)cc3)=NCCN2)[C@H](c2ccc(Br)cc2)N1c1ccccc1.
What is the InChIKey of (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The InChIKey is SZPVYFHTFGYMLF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H19BrClN3O/c26-18-10-6-17(7-11-18)24-21-22(16-8-12-19(27)13-9-16)28-14-15-29-23(21)25(31)30(24)20-4-2-1-3-5-20/h1-13,24,29H,14-15H2/t24-/m0/s1.
What are the key properties of (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
(6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one has a molecular weight of 492.80 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-7-phenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is sourced from PubChem (CID 92822990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).