2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C23H19FN6O — CID 73336121

IUPAC2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(-c4ncccc4F)c3CCN12
InChIInChI=1S/C23H19FN6O/c24-18-5-2-9-25-22(18)17-4-1-3-16-15(17)8-10-29-19(16)11-20(26-12-21(29)31)30-13-27-23(28-30)14-6-7-14/h1-5,9,11,13-14H,6-8,10,12H2
InChIKeyHLUILDPLTLOJIW-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.04
Rot. Bonds2

About 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73336121) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73336121
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESO=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(-c4ncccc4F)c3CCN12
InChIInChI=1S/C23H19FN6O/c24-18-5-2-9-25-22(18)17-4-1-3-16-15(17)8-10-29-19(16)11-20(26-12-21(29)31)30-13-27-23(28-30)14-6-7-14/h1-5,9,11,13-14H,6-8,10,12H2
InChIKeyHLUILDPLTLOJIW-UHFFFAOYSA-N
XLogP3.04
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73336121) is 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is O=C1CN=C(n2cnc(C3CC3)n2)C=C2c3cccc(-c4ncccc4F)c3CCN12.
What is the InChIKey of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is HLUILDPLTLOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c24-18-5-2-9-25-22(18)17-4-1-3-16-15(17)8-10-29-19(16)11-20(26-12-21(29)31)30-13-27-23(28-30)14-6-7-14/h1-5,9,11,13-14H,6-8,10,12H2.
What are the key properties of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 414.44 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(3-fluoro-2-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73336121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).