N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide

C16H19F4N3O3 — CID 4247766

IUPACN'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide
SMILESCOc1cc2c(cc1OC)C(NNC(=O)C(F)(F)C(F)F)=NC(C)(C)C2
InChIInChI=1S/C16H19F4N3O3/c1-15(2)7-8-5-10(25-3)11(26-4)6-9(8)12(21-15)22-23-14(24)16(19,20)13(17)18/h5-6,13H,7H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyPTYIJINWRLBNDF-UHFFFAOYSA-N
MW377.34 g/mol
LogP2.31
Rot. Bonds4

About N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide

N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide (PubChem CID 4247766) has the molecular formula C16H19F4N3O3 and a molecular weight of 377.34 g/mol. Its IUPAC name is N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide.

Molecular Properties

Compound NameN'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide
PubChem CID4247766
Molecular FormulaC16H19F4N3O3
Molecular Weight377.34 g/mol
Exact Mass377.14
IUPAC NameN'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide
SMILESCOc1cc2c(cc1OC)C(NNC(=O)C(F)(F)C(F)F)=NC(C)(C)C2
InChIInChI=1S/C16H19F4N3O3/c1-15(2)7-8-5-10(25-3)11(26-4)6-9(8)12(21-15)22-23-14(24)16(19,20)13(17)18/h5-6,13H,7H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyPTYIJINWRLBNDF-UHFFFAOYSA-N
XLogP2.31
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide?
The IUPAC name of N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide (CID 4247766) is N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide.
What is the SMILES notation for N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide?
The canonical SMILES for N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide is COc1cc2c(cc1OC)C(NNC(=O)C(F)(F)C(F)F)=NC(C)(C)C2.
What is the InChIKey of N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide?
The InChIKey is PTYIJINWRLBNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N3O3/c1-15(2)7-8-5-10(25-3)11(26-4)6-9(8)12(21-15)22-23-14(24)16(19,20)13(17)18/h5-6,13H,7H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide?
N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide has a molecular weight of 377.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-2,2,3,3-tetrafluoropropanehydrazide is sourced from PubChem (CID 4247766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).