2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one

C24H23FN6O — CID 123427293

IUPAC2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCC12CC=CC(c3ccc(F)cn3)=C1CCN1C(=O)CN=C(n3cnc(C4CC4)n3)C=C12
InChIInChI=1S/C24H23FN6O/c1-24-9-2-3-17(19-7-6-16(25)12-26-19)18(24)8-10-30-20(24)11-21(27-13-22(30)32)31-14-28-23(29-31)15-4-5-15/h2-3,6-7,11-12,14-15H,4-5,8-10,13H2,1H3
InChIKeyRBNYPRAXDJKRAZ-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.49
Rot. Bonds2

About 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one

2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 123427293) has the molecular formula C24H23FN6O and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID123427293
Molecular FormulaC24H23FN6O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCC12CC=CC(c3ccc(F)cn3)=C1CCN1C(=O)CN=C(n3cnc(C4CC4)n3)C=C12
InChIInChI=1S/C24H23FN6O/c1-24-9-2-3-17(19-7-6-16(25)12-26-19)18(24)8-10-30-20(24)11-21(27-13-22(30)32)31-14-28-23(29-31)15-4-5-15/h2-3,6-7,11-12,14-15H,4-5,8-10,13H2,1H3
InChIKeyRBNYPRAXDJKRAZ-UHFFFAOYSA-N
XLogP3.49
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[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-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 123427293) is 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[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-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one is CC12CC=CC(c3ccc(F)cn3)=C1CCN1C(=O)CN=C(n3cnc(C4CC4)n3)C=C12.
What is the InChIKey of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is RBNYPRAXDJKRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O/c1-24-9-2-3-17(19-7-6-16(25)12-26-19)18(24)8-10-30-20(24)11-21(27-13-22(30)32)31-14-28-23(29-31)15-4-5-15/h2-3,6-7,11-12,14-15H,4-5,8-10,13H2,1H3.
What are the key properties of 2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-(3-cyclopropyl-1,2,4-triazol-1-yl)-9-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 430.49 g/mol, XLogP of 3.49, 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-(5-fluoro-2-pyridinyl)-12a-methyl-4,7,8,12-tetrahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 123427293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).