7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C19H23FN4O — CID 123458052

IUPAC7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\C(C)C)n1cc(OC2CCC(N)c3cc(F)ccc32)cc/c1=N\[H]
InChIInChI=1S/C19H23FN4O/c1-11(2)19(23)24-10-13(4-8-18(24)22)25-17-7-6-16(21)15-9-12(20)3-5-14(15)17/h3-5,8-11,16-17,22-23H,6-7,21H2,1-2H3/b22-18+,23-19+
InChIKeyMYQJYOPELPUCOW-DPIBHUQISA-N
MW342.42 g/mol
LogP3.50
Rot. Bonds3

About 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 123458052) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID123458052
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\C(C)C)n1cc(OC2CCC(N)c3cc(F)ccc32)cc/c1=N\[H]
InChIInChI=1S/C19H23FN4O/c1-11(2)19(23)24-10-13(4-8-18(24)22)25-17-7-6-16(21)15-9-12(20)3-5-14(15)17/h3-5,8-11,16-17,22-23H,6-7,21H2,1-2H3/b22-18+,23-19+
InChIKeyMYQJYOPELPUCOW-DPIBHUQISA-N
XLogP3.50
TPSA87.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(1S,4R)-7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624203
(1S,4R)-4-[[1-[(2S,4R)-4-fluoro-1-methylpyrrolidine-2-carboximidoyl]-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624885
1-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-3-[(1S,4R)-7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 145588617
5-[[(1R,4S)-4-[[[3-amino-1-[[(3E,5Z)-4-ethoxy-7-fluoroocta-3,5,7-trien-2-yl]amino]-4,4-dimethylpent-2-enylidene]amino]methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]oxymethyl]-N-hexyl-2-imino-N-methylpyridine-1-carboximidamide
CID 173738553
(1S,4R)-4-[[1-(cyclohexanecarboximidoyl)-6-imino-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624101
(1S,4R)-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624202
(1S)-4-[[6-imino-1-(pyrrolidine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624775
(1S,4S)-4-[[6-imino-1-(1-methylpyrrolidine-2-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624813
(1S,4R)-4-[[6-imino-1-[(3S)-3-[tri(propan-2-yl)silyloxymethyl]pyrrolidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624844
1-[5-[[(1R,4S)-4-amino-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]-2-iminopyridine-1-carboximidoyl]-4-methylpiperidin-4-ol
CID 89624865
(1S,4R)-4-[[6-imino-1-[4-methyl-4-tri(propan-2-yl)silyloxypiperidine-1-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624869
(1S,4R)-4-[[6-imino-1-[(2S)-1-methyl-2-[tri(propan-2-yl)silyloxymethyl]pyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 89624871

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 123458052) is 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is [H]/N=C(\C(C)C)n1cc(OC2CCC(N)c3cc(F)ccc32)cc/c1=N\[H].
What is the InChIKey of 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is MYQJYOPELPUCOW-DPIBHUQISA-N. The full InChI is InChI=1S/C19H23FN4O/c1-11(2)19(23)24-10-13(4-8-18(24)22)25-17-7-6-16(21)15-9-12(20)3-5-14(15)17/h3-5,8-11,16-17,22-23H,6-7,21H2,1-2H3/b22-18+,23-19+.
What are the key properties of 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 342.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[[6-imino-1-(2-methylpropanimidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 123458052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).