1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine

C24H27F3N6 — CID 21431381

IUPAC1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine
SMILESCC(C)NC(NC(C)C)C1=NN=C2CN=C(c3c(F)cccc3F)c3cc(F)ccc3N2C1
InChIInChI=1S/C24H27F3N6/c1-13(2)29-24(30-14(3)4)19-12-33-20-9-8-15(25)10-16(20)23(28-11-21(33)32-31-19)22-17(26)6-5-7-18(22)27/h5-10,13-14,24,29-30H,11-12H2,1-4H3
InChIKeyFWLLBMGBXXVPMC-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.85
Rot. Bonds6

About 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine

1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine (PubChem CID 21431381) has the molecular formula C24H27F3N6 and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine.

Molecular Properties

Compound Name1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine
PubChem CID21431381
Molecular FormulaC24H27F3N6
Molecular Weight456.52 g/mol
Exact Mass456.22
IUPAC Name1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine
SMILESCC(C)NC(NC(C)C)C1=NN=C2CN=C(c3c(F)cccc3F)c3cc(F)ccc3N2C1
InChIInChI=1S/C24H27F3N6/c1-13(2)29-24(30-14(3)4)19-12-33-20-9-8-15(25)10-16(20)23(28-11-21(33)32-31-19)22-17(26)6-5-7-18(22)27/h5-10,13-14,24,29-30H,11-12H2,1-4H3
InChIKeyFWLLBMGBXXVPMC-UHFFFAOYSA-N
XLogP3.85
TPSA64.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine?
The IUPAC name of 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine (CID 21431381) is 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine.
What is the SMILES notation for 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine?
The canonical SMILES for 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine is CC(C)NC(NC(C)C)C1=NN=C2CN=C(c3c(F)cccc3F)c3cc(F)ccc3N2C1.
What is the InChIKey of 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine?
The InChIKey is FWLLBMGBXXVPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6/c1-13(2)29-24(30-14(3)4)19-12-33-20-9-8-15(25)10-16(20)23(28-11-21(33)32-31-19)22-17(26)6-5-7-18(22)27/h5-10,13-14,24,29-30H,11-12H2,1-4H3.
What are the key properties of 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine?
1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine has a molecular weight of 456.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,6-difluorophenyl)-9-fluoro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N'-di(propan-2-yl)methanediamine is sourced from PubChem (CID 21431381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).