N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide

C18H14F2N4O2 — CID 67961531

IUPACN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide
SMILESCOc1cnc(-c2c(F)cccc2F)c2cc(C(=O)N=C(N)N)ccc12
InChIInChI=1S/C18H14F2N4O2/c1-26-14-8-23-16(15-12(19)3-2-4-13(15)20)11-7-9(5-6-10(11)14)17(25)24-18(21)22/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyBESXZVUEUFVOEV-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.60
Rot. Bonds3

About N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide

N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide (PubChem CID 67961531) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide
PubChem CID67961531
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC NameN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide
SMILESCOc1cnc(-c2c(F)cccc2F)c2cc(C(=O)N=C(N)N)ccc12
InChIInChI=1S/C18H14F2N4O2/c1-26-14-8-23-16(15-12(19)3-2-4-13(15)20)11-7-9(5-6-10(11)14)17(25)24-18(21)22/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyBESXZVUEUFVOEV-UHFFFAOYSA-N
XLogP2.60
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Cyclopropyl-4-methyl-3-(4-(1-methylethoxy)-7-isoquinolinyl)benzamide
CID 25130181
3-(2-(Diethylamino)ethoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 53231530
Trimethyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide
CID 53231533
Diethyl-methyl-[2-[(8-oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-14-yl)oxy]ethyl]azanium iodide
CID 53231535
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137651969
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-3-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137658615
N-(diaminomethylidene)-4-fluoro-1-(2-fluoro-6-methoxyphenyl)isoquinoline-7-carboxamide
CID 50923583
4-(4-Fluorophenyl)-7-[(5-methoxy-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 71566206
N-isopropyl-4-(4-(trifluoromethyl)phenoxy)isoquinoline-7-carboxamide
CID 155214214
4-(5-Methoxypyridin-3-yl)benzamide
CID 39817743
3-(2-(Dimethylamino)ethoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 53231529
17-(5-Methoxypyridin-3-yl)oestra-1,3,5(10),16-tetraene-3-carboxamide
CID 78323501

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide (CID 67961531) is N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide is COc1cnc(-c2c(F)cccc2F)c2cc(C(=O)N=C(N)N)ccc12.
What is the InChIKey of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide?
The InChIKey is BESXZVUEUFVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-26-14-8-23-16(15-12(19)3-2-4-13(15)20)11-7-9(5-6-10(11)14)17(25)24-18(21)22/h2-8H,1H3,(H4,21,22,24,25).
What are the key properties of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide?
N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methoxyisoquinoline-7-carboxamide is sourced from PubChem (CID 67961531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).