(5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one

C25H21N3O — CID 7412044

IUPAC(5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESO=C1C2=NCCN=C(c3ccccc3)[C@@H]2[C@@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C25H21N3O/c29-25-23-21(22(26-16-17-27-23)18-10-4-1-5-11-18)24(19-12-6-2-7-13-19)28(25)20-14-8-3-9-15-20/h1-15,21,24H,16-17H2/t21-,24+/m0/s1
InChIKeyVSMFRDNWTPSTCS-XUZZJYLKSA-N
MW379.46 g/mol
LogP4.33
Rot. Bonds3

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

(5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (PubChem CID 7412044) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name(5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
PubChem CID7412044
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name(5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one
SMILESO=C1C2=NCCN=C(c3ccccc3)[C@@H]2[C@@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C25H21N3O/c29-25-23-21(22(26-16-17-27-23)18-10-4-1-5-11-18)24(19-12-6-2-7-13-19)28(25)20-14-8-3-9-15-20/h1-15,21,24H,16-17H2/t21-,24+/m0/s1
InChIKeyVSMFRDNWTPSTCS-XUZZJYLKSA-N
XLogP4.33
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The IUPAC name of (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one (CID 7412044) is (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one.
What is the SMILES notation for (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The canonical SMILES for (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is O=C1C2=NCCN=C(c3ccccc3)[C@@H]2[C@@H](c2ccccc2)N1c1ccccc1.
What is the InChIKey of (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
The InChIKey is VSMFRDNWTPSTCS-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H21N3O/c29-25-23-21(22(26-16-17-27-23)18-10-4-1-5-11-18)24(19-12-6-2-7-13-19)28(25)20-14-8-3-9-15-20/h1-15,21,24H,16-17H2/t21-,24+/m0/s1.
What are the key properties of (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one?
(5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one has a molecular weight of 379.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S)-5,6,7-triphenyl-2,3,5a,6-tetrahydropyrrolo[3,4-e][1,4]diazepin-8-one is sourced from PubChem (CID 7412044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).