7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine

C28H25N3 — CID 53338475

IUPAC7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine
SMILESCC1=NN=C(c2ccccc2)Cc2c1c(C)n(Cc1ccccc1)c2-c1ccccc1
InChIInChI=1S/C28H25N3/c1-20-27-21(2)31(19-22-12-6-3-7-13-22)28(24-16-10-5-11-17-24)25(27)18-26(30-29-20)23-14-8-4-9-15-23/h3-17H,18-19H2,1-2H3
InChIKeyFCRNSCZQHMIZBF-UHFFFAOYSA-N
MW403.53 g/mol
LogP6.28
Rot. Bonds4

About 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine

7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine (PubChem CID 53338475) has the molecular formula C28H25N3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine.

Molecular Properties

Compound Name7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine
PubChem CID53338475
Molecular FormulaC28H25N3
Molecular Weight403.53 g/mol
Exact Mass403.20
IUPAC Name7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine
SMILESCC1=NN=C(c2ccccc2)Cc2c1c(C)n(Cc1ccccc1)c2-c1ccccc1
InChIInChI=1S/C28H25N3/c1-20-27-21(2)31(19-22-12-6-3-7-13-22)28(24-16-10-5-11-17-24)25(27)18-26(30-29-20)23-14-8-4-9-15-23/h3-17H,18-19H2,1-2H3
InChIKeyFCRNSCZQHMIZBF-UHFFFAOYSA-N
XLogP6.28
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine?
The IUPAC name of 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine (CID 53338475) is 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine.
What is the SMILES notation for 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine?
The canonical SMILES for 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine is CC1=NN=C(c2ccccc2)Cc2c1c(C)n(Cc1ccccc1)c2-c1ccccc1.
What is the InChIKey of 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine?
The InChIKey is FCRNSCZQHMIZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3/c1-20-27-21(2)31(19-22-12-6-3-7-13-22)28(24-16-10-5-11-17-24)25(27)18-26(30-29-20)23-14-8-4-9-15-23/h3-17H,18-19H2,1-2H3.
What are the key properties of 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine?
7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine has a molecular weight of 403.53 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,8-dimethyl-4,6-diphenyl-5H-pyrrolo[3,4-d]diazepine is sourced from PubChem (CID 53338475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).