9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

C19H19IN4O — CID 73335337

IUPAC9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCC(C)n1cc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1
InChIInChI=1S/C19H19IN4O/c1-12(2)24-11-13(9-22-24)17-8-18-15-4-3-5-16(20)14(15)6-7-23(18)19(25)10-21-17/h3-5,8-9,11-12H,6-7,10H2,1-2H3
InChIKeyWBNYTWXVORUJBL-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.30
Rot. Bonds2

About 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (PubChem CID 73335337) has the molecular formula C19H19IN4O and a molecular weight of 446.29 g/mol. Its IUPAC name is 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.

Molecular Properties

Compound Name9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
PubChem CID73335337
Molecular FormulaC19H19IN4O
Molecular Weight446.29 g/mol
Exact Mass446.06
IUPAC Name9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
SMILESCC(C)n1cc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1
InChIInChI=1S/C19H19IN4O/c1-12(2)24-11-13(9-22-24)17-8-18-15-4-3-5-16(20)14(15)6-7-23(18)19(25)10-21-17/h3-5,8-9,11-12H,6-7,10H2,1-2H3
InChIKeyWBNYTWXVORUJBL-UHFFFAOYSA-N
XLogP3.30
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The IUPAC name of 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one (CID 73335337) is 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one.
What is the SMILES notation for 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The canonical SMILES for 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is CC(C)n1cc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)cn1.
What is the InChIKey of 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
The InChIKey is WBNYTWXVORUJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN4O/c1-12(2)24-11-13(9-22-24)17-8-18-15-4-3-5-16(20)14(15)6-7-23(18)19(25)10-21-17/h3-5,8-9,11-12H,6-7,10H2,1-2H3.
What are the key properties of 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one?
9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one has a molecular weight of 446.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-2-(1-propan-2-ylpyrazol-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one is sourced from PubChem (CID 73335337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).