5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide

C19H13ClFN7 — CID 137124950

IUPAC5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide
SMILES[H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1ccc(Cl)c(F)c1)c1ccncc12
InChIInChI=1S/C19H13ClFN7/c20-15-4-2-11(8-16(15)21)25-19-13-5-6-24-9-14(13)12-3-1-10(7-17(12)26-19)18(22)27-28-23/h1-9H,(H,25,26)(H3,22,23,27)
InChIKeySZOYAFAECIIOEU-UHFFFAOYSA-N
MW393.81 g/mol
LogP4.97
Rot. Bonds4

About 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide

5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide (PubChem CID 137124950) has the molecular formula C19H13ClFN7 and a molecular weight of 393.81 g/mol. Its IUPAC name is 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide.

Molecular Properties

Compound Name5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide
PubChem CID137124950
Molecular FormulaC19H13ClFN7
Molecular Weight393.81 g/mol
Exact Mass393.09
IUPAC Name5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide
SMILES[H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1ccc(Cl)c(F)c1)c1ccncc12
InChIInChI=1S/C19H13ClFN7/c20-15-4-2-11(8-16(15)21)25-19-13-5-6-24-9-14(13)12-3-1-10(7-17(12)26-19)18(22)27-28-23/h1-9H,(H,25,26)(H3,22,23,27)
InChIKeySZOYAFAECIIOEU-UHFFFAOYSA-N
XLogP4.97
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide?
The IUPAC name of 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide (CID 137124950) is 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide.
What is the SMILES notation for 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide?
The canonical SMILES for 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide is [H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1ccc(Cl)c(F)c1)c1ccncc12.
What is the InChIKey of 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide?
The InChIKey is SZOYAFAECIIOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN7/c20-15-4-2-11(8-16(15)21)25-19-13-5-6-24-9-14(13)12-3-1-10(7-17(12)26-19)18(22)27-28-23/h1-9H,(H,25,26)(H3,22,23,27).
What are the key properties of 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide?
5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide has a molecular weight of 393.81 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-fluoroanilino)-N'-diazenylbenzo[c][2,6]naphthyridine-8-carboximidamide is sourced from PubChem (CID 137124950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).