N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide

C19H15FN4O — CID 58406605

IUPACN-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide
SMILES[C-]#[N+]c1cc(F)ccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C19H15FN4O/c1-23-17-10-13(20)7-8-15(17)14-4-2-3-11-5-6-12(9-16(11)14)18(25)24-19(21)22/h4-10H,2-3H2,(H4,21,22,24,25)
InChIKeyPKSHKZPTRYRAPE-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.17
Rot. Bonds2

About N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide

N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide (PubChem CID 58406605) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide
PubChem CID58406605
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC NameN-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide
SMILES[C-]#[N+]c1cc(F)ccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C19H15FN4O/c1-23-17-10-13(20)7-8-15(17)14-4-2-3-11-5-6-12(9-16(11)14)18(25)24-19(21)22/h4-10H,2-3H2,(H4,21,22,24,25)
InChIKeyPKSHKZPTRYRAPE-UHFFFAOYSA-N
XLogP3.17
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide (CID 58406605) is N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide is [C-]#[N+]c1cc(F)ccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21.
What is the InChIKey of N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide?
The InChIKey is PKSHKZPTRYRAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c1-23-17-10-13(20)7-8-15(17)14-4-2-3-11-5-6-12(9-16(11)14)18(25)24-19(21)22/h4-10H,2-3H2,(H4,21,22,24,25).
What are the key properties of N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide?
N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide has a molecular weight of 334.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-(4-fluoro-2-isocyanophenyl)-5,6-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 58406605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).