5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H15ClF2N4O — CID 91819720

IUPAC5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(N)=NC(=O)N1CCc2c(Cl)ccc(-c3ccc(F)cc3F)c2C1
InChIInChI=1S/C17H15ClF2N4O/c18-14-4-3-10(12-2-1-9(19)7-15(12)20)13-8-24(6-5-11(13)14)17(25)23-16(21)22/h1-4,7H,5-6,8H2,(H4,21,22,23,25)
InChIKeyNHIZWZOJKCSQNQ-UHFFFAOYSA-N
MW364.78 g/mol
LogP3.04
Rot. Bonds1

About 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 91819720) has the molecular formula C17H15ClF2N4O and a molecular weight of 364.78 g/mol. Its IUPAC name is 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID91819720
Molecular FormulaC17H15ClF2N4O
Molecular Weight364.78 g/mol
Exact Mass364.09
IUPAC Name5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(N)=NC(=O)N1CCc2c(Cl)ccc(-c3ccc(F)cc3F)c2C1
InChIInChI=1S/C17H15ClF2N4O/c18-14-4-3-10(12-2-1-9(19)7-15(12)20)13-8-24(6-5-11(13)14)17(25)23-16(21)22/h1-4,7H,5-6,8H2,(H4,21,22,23,25)
InChIKeyNHIZWZOJKCSQNQ-UHFFFAOYSA-N
XLogP3.04
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 91819720) is 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is NC(N)=NC(=O)N1CCc2c(Cl)ccc(-c3ccc(F)cc3F)c2C1.
What is the InChIKey of 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is NHIZWZOJKCSQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O/c18-14-4-3-10(12-2-1-9(19)7-15(12)20)13-8-24(6-5-11(13)14)17(25)23-16(21)22/h1-4,7H,5-6,8H2,(H4,21,22,23,25).
What are the key properties of 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 364.78 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(diaminomethylidene)-8-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 91819720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).