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

C18H15FN4O — CID 134315909

IUPAC2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESNC1=NCC(=O)N2CCc3c(cccc3-c3cnccc3F)C2=C1
InChIInChI=1S/C18H15FN4O/c19-15-4-6-21-9-14(15)11-2-1-3-13-12(11)5-7-23-16(13)8-17(20)22-10-18(23)24/h1-4,6,8-9H,5,7,10H2,(H2,20,22)
InChIKeyAQWOPTKINBMOOU-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.98
Rot. Bonds1

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

2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 134315909) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID134315909
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESNC1=NCC(=O)N2CCc3c(cccc3-c3cnccc3F)C2=C1
InChIInChI=1S/C18H15FN4O/c19-15-4-6-21-9-14(15)11-2-1-3-13-12(11)5-7-23-16(13)8-17(20)22-10-18(23)24/h1-4,6,8-9H,5,7,10H2,(H2,20,22)
InChIKeyAQWOPTKINBMOOU-UHFFFAOYSA-N
XLogP1.98
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 134315909) is 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is NC1=NCC(=O)N2CCc3c(cccc3-c3cnccc3F)C2=C1.
What is the InChIKey of 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is AQWOPTKINBMOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c19-15-4-6-21-9-14(15)11-2-1-3-13-12(11)5-7-23-16(13)8-17(20)22-10-18(23)24/h1-4,6,8-9H,5,7,10H2,(H2,20,22).
What are the key properties of 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 322.34 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(4-fluoro-3-pyridinyl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 134315909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).