9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one

C18H13BrN2O — CID 129116922

IUPAC9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one
SMILESO=C1NCc2ccc(Br)cc2-n2cc(-c3ccccc3)cc21
InChIInChI=1S/C18H13BrN2O/c19-15-7-6-13-10-20-18(22)17-8-14(11-21(17)16(13)9-15)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,22)
InChIKeyHJCANQSINRBTLS-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.15
Rot. Bonds1

About 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one

9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one (PubChem CID 129116922) has the molecular formula C18H13BrN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one.

Molecular Properties

Compound Name9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one
PubChem CID129116922
Molecular FormulaC18H13BrN2O
Molecular Weight353.22 g/mol
Exact Mass352.02
IUPAC Name9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one
SMILESO=C1NCc2ccc(Br)cc2-n2cc(-c3ccccc3)cc21
InChIInChI=1S/C18H13BrN2O/c19-15-7-6-13-10-20-18(22)17-8-14(11-21(17)16(13)9-15)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,22)
InChIKeyHJCANQSINRBTLS-UHFFFAOYSA-N
XLogP4.15
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The IUPAC name of 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one (CID 129116922) is 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one.
What is the SMILES notation for 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The canonical SMILES for 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one is O=C1NCc2ccc(Br)cc2-n2cc(-c3ccccc3)cc21.
What is the InChIKey of 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one?
The InChIKey is HJCANQSINRBTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O/c19-15-7-6-13-10-20-18(22)17-8-14(11-21(17)16(13)9-15)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,22).
What are the key properties of 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one?
9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one has a molecular weight of 353.22 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-phenyl-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one is sourced from PubChem (CID 129116922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).