1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone

C20H16F2N2O — CID 67818755

IUPAC1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2NCc3c(F)cc(F)cc3-n3cccc32)cc1
InChIInChI=1S/C20H16F2N2O/c1-12(25)13-4-6-14(7-5-13)20-18-3-2-8-24(18)19-10-15(21)9-17(22)16(19)11-23-20/h2-10,20,23H,11H2,1H3
InChIKeyGXMOCGWKCZMTIH-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.15
Rot. Bonds2

About 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone

1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone (PubChem CID 67818755) has the molecular formula C20H16F2N2O and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone
PubChem CID67818755
Molecular FormulaC20H16F2N2O
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C2NCc3c(F)cc(F)cc3-n3cccc32)cc1
InChIInChI=1S/C20H16F2N2O/c1-12(25)13-4-6-14(7-5-13)20-18-3-2-8-24(18)19-10-15(21)9-17(22)16(19)11-23-20/h2-10,20,23H,11H2,1H3
InChIKeyGXMOCGWKCZMTIH-UHFFFAOYSA-N
XLogP4.15
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone (CID 67818755) is 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone is CC(=O)c1ccc(C2NCc3c(F)cc(F)cc3-n3cccc32)cc1.
What is the InChIKey of 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone?
The InChIKey is GXMOCGWKCZMTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O/c1-12(25)13-4-6-14(7-5-13)20-18-3-2-8-24(18)19-10-15(21)9-17(22)16(19)11-23-20/h2-10,20,23H,11H2,1H3.
What are the key properties of 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone?
1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone has a molecular weight of 338.36 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,9-difluoro-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenyl]ethanone is sourced from PubChem (CID 67818755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).