9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C22H18FN5O — CID 73335644

IUPAC9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)cn1
InChIInChI=1S/C22H18FN5O/c1-14-12-27(13-26-14)21-9-19-18-4-2-3-16(15-5-6-20(23)24-10-15)17(18)7-8-28(19)22(29)11-25-21/h2-6,9-10,12-13H,7-8,11H2,1H3
InChIKeyMVIDTZYEXLJGHP-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.08
Rot. Bonds1

About 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335644) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335644
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)cn1
InChIInChI=1S/C22H18FN5O/c1-14-12-27(13-26-14)21-9-19-18-4-2-3-16(15-5-6-20(23)24-10-15)17(18)7-8-28(19)22(29)11-25-21/h2-6,9-10,12-13H,7-8,11H2,1H3
InChIKeyMVIDTZYEXLJGHP-UHFFFAOYSA-N
XLogP3.08
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335644) is 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is Cc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)cn1.
What is the InChIKey of 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is MVIDTZYEXLJGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-14-12-27(13-26-14)21-9-19-18-4-2-3-16(15-5-6-20(23)24-10-15)17(18)7-8-28(19)22(29)11-25-21/h2-6,9-10,12-13H,7-8,11H2,1H3.
What are the key properties of 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 387.42 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).