(6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one

C25H21N3O2 — CID 30038135

IUPAC(6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESO=C1C2=C(C(c3ccccc3)=NCCN2)[C@H](c2ccc(O)cc2)N1c1ccccc1
InChIInChI=1S/C25H21N3O2/c29-20-13-11-18(12-14-20)24-21-22(17-7-3-1-4-8-17)26-15-16-27-23(21)25(30)28(24)19-9-5-2-6-10-19/h1-14,24,27,29H,15-16H2/t24-/m0/s1
InChIKeyYQTRDHILMFRSHC-DEOSSOPVSA-N
MW395.46 g/mol
LogP3.83
Rot. Bonds3

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

(6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (PubChem CID 30038135) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name(6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
PubChem CID30038135
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name(6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESO=C1C2=C(C(c3ccccc3)=NCCN2)[C@H](c2ccc(O)cc2)N1c1ccccc1
InChIInChI=1S/C25H21N3O2/c29-20-13-11-18(12-14-20)24-21-22(17-7-3-1-4-8-17)26-15-16-27-23(21)25(30)28(24)19-9-5-2-6-10-19/h1-14,24,27,29H,15-16H2/t24-/m0/s1
InChIKeyYQTRDHILMFRSHC-DEOSSOPVSA-N
XLogP3.83
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The IUPAC name of (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (CID 30038135) is (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.
What is the SMILES notation for (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The canonical SMILES for (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is O=C1C2=C(C(c3ccccc3)=NCCN2)[C@H](c2ccc(O)cc2)N1c1ccccc1.
What is the InChIKey of (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The InChIKey is YQTRDHILMFRSHC-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21N3O2/c29-20-13-11-18(12-14-20)24-21-22(17-7-3-1-4-8-17)26-15-16-27-23(21)25(30)28(24)19-9-5-2-6-10-19/h1-14,24,27,29H,15-16H2/t24-/m0/s1.
What are the key properties of (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
(6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one has a molecular weight of 395.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-hydroxyphenyl)-5,7-diphenyl-1,2,3,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is sourced from PubChem (CID 30038135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).