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

C18H14F2N4O — CID 50923720

IUPACN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide
SMILESCc1cnc(-c2c(F)cccc2F)c2cc(C(=O)N=C(N)N)ccc12
InChIInChI=1S/C18H14F2N4O/c1-9-8-23-16(15-13(19)3-2-4-14(15)20)12-7-10(5-6-11(9)12)17(25)24-18(21)22/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyMFSDVPDQRWLCTK-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.90
Rot. Bonds2

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

N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide (PubChem CID 50923720) has the molecular formula C18H14F2N4O and a molecular weight of 340.33 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide
PubChem CID50923720
Molecular FormulaC18H14F2N4O
Molecular Weight340.33 g/mol
Exact Mass340.11
IUPAC NameN-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide
SMILESCc1cnc(-c2c(F)cccc2F)c2cc(C(=O)N=C(N)N)ccc12
InChIInChI=1S/C18H14F2N4O/c1-9-8-23-16(15-13(19)3-2-4-14(15)20)12-7-10(5-6-11(9)12)17(25)24-18(21)22/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyMFSDVPDQRWLCTK-UHFFFAOYSA-N
XLogP2.90
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-methyl-3-(2-(quinolin-3-yl)ethynyl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 16109040
(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
N-(diaminomethylene)-1-(3,5-difluoropyridin-4-yl)-4-fluoroisoquinoline-7-carboxamide
CID 50923582
1-Amino-7-(3-fluorophenyl)isoquinoline-4-carboxamide
CID 71678791
1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide
CID 71679297
N-Methyl-6-pyridin-3-yl-2-naphthamide
CID 11543488
6-Pyridin-3-yl-2-naphthamide
CID 11630168
Benz[h]isoquinoline-6-carboxamide
CID 288336
2-[4-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]phenyl]benzamide
CID 44304940
N-[(7-carbamimidoylnaphthalen-2-yl)methyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide
CID 44402429
3-methyl-4-(3-methylpyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 44416399
4''-Fluoro-biphenyl-4-carboxylic acid (3-diethylaminomethyl-quinolin-8-ylmethyl)-amide
CID 44416474

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide (CID 50923720) is N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide is Cc1cnc(-c2c(F)cccc2F)c2cc(C(=O)N=C(N)N)ccc12.
What is the InChIKey of N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide?
The InChIKey is MFSDVPDQRWLCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O/c1-9-8-23-16(15-13(19)3-2-4-14(15)20)12-7-10(5-6-11(9)12)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-methylisoquinoline-7-carboxamide?
N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide has a molecular weight of 340.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide is sourced from PubChem (CID 50923720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).