(2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate

C19H16FN4O- — CID 143762635

IUPAC(2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate
SMILESN#Cc1ccc(C2=C(F)CCc3ccc(/C([O-])=N/C(N)N)cc32)cc1
InChIInChI=1S/C19H17FN4O/c20-16-8-7-12-5-6-14(18(25)24-19(22)23)9-15(12)17(16)13-3-1-11(10-21)2-4-13/h1-6,9,19H,7-8,22-23H2,(H,24,25)/p-1
InChIKeyIWTBVJIAKUODBC-UHFFFAOYSA-M
MW335.36 g/mol
LogP1.54
Rot. Bonds3

About (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate

(2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate (PubChem CID 143762635) has the molecular formula C19H16FN4O- and a molecular weight of 335.36 g/mol. Its IUPAC name is (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate.

Molecular Properties

Compound Name(2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate
PubChem CID143762635
Molecular FormulaC19H16FN4O-
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate
SMILESN#Cc1ccc(C2=C(F)CCc3ccc(/C([O-])=N/C(N)N)cc32)cc1
InChIInChI=1S/C19H17FN4O/c20-16-8-7-12-5-6-14(18(25)24-19(22)23)9-15(12)17(16)13-3-1-11(10-21)2-4-13/h1-6,9,19H,7-8,22-23H2,(H,24,25)/p-1
InChIKeyIWTBVJIAKUODBC-UHFFFAOYSA-M
XLogP1.54
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(diaminomethyl)-7-fluoro-8-(4-fluorophenyl)-5,6-dihydronaphthalene-2-carboximidate
CID 143762483

Frequently Asked Questions

What is the IUPAC name of (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate?
The IUPAC name of (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate (CID 143762635) is (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate.
What is the SMILES notation for (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate?
The canonical SMILES for (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate is N#Cc1ccc(C2=C(F)CCc3ccc(/C([O-])=N/C(N)N)cc32)cc1.
What is the InChIKey of (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate?
The InChIKey is IWTBVJIAKUODBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17FN4O/c20-16-8-7-12-5-6-14(18(25)24-19(22)23)9-15(12)17(16)13-3-1-11(10-21)2-4-13/h1-6,9,19H,7-8,22-23H2,(H,24,25)/p-1.
What are the key properties of (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate?
(2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate has a molecular weight of 335.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-8-(4-cyanophenyl)-N-(diaminomethyl)-7-fluoro-5,6-dihydronaphthalene-2-carboximidate is sourced from PubChem (CID 143762635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).