N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide

C19H18FN3O3 — CID 58407247

IUPACN-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide
SMILESCOc1ccc(F)c(C2=CC(C)Oc3ccc(C(=O)N=C(N)N)cc32)c1
InChIInChI=1S/C19H18FN3O3/c1-10-7-13(14-9-12(25-2)4-5-16(14)20)15-8-11(3-6-17(15)26-10)18(24)23-19(21)22/h3-10H,1-2H3,(H4,21,22,23,24)
InChIKeyGDJGGMRULWMFHI-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.46
Rot. Bonds3

About N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide

N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide (PubChem CID 58407247) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide
PubChem CID58407247
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC NameN-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide
SMILESCOc1ccc(F)c(C2=CC(C)Oc3ccc(C(=O)N=C(N)N)cc32)c1
InChIInChI=1S/C19H18FN3O3/c1-10-7-13(14-9-12(25-2)4-5-16(14)20)15-8-11(3-6-17(15)26-10)18(24)23-19(21)22/h3-10H,1-2H3,(H4,21,22,23,24)
InChIKeyGDJGGMRULWMFHI-UHFFFAOYSA-N
XLogP2.46
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide (CID 58407247) is N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide is COc1ccc(F)c(C2=CC(C)Oc3ccc(C(=O)N=C(N)N)cc32)c1.
What is the InChIKey of N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide?
The InChIKey is GDJGGMRULWMFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-10-7-13(14-9-12(25-2)4-5-16(14)20)15-8-11(3-6-17(15)26-10)18(24)23-19(21)22/h3-10H,1-2H3,(H4,21,22,23,24).
What are the key properties of N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide?
N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide has a molecular weight of 355.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2-fluoro-5-methoxyphenyl)-2-methyl-2H-chromene-6-carboxamide is sourced from PubChem (CID 58407247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).