N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine

C22H20FN3O3 — CID 19079528

IUPACN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc2c(c1)CCC(CNCc1cncc(-c3ccc(F)cc3)c1)O2
InChIInChI=1S/C22H20FN3O3/c23-19-4-1-16(2-5-19)18-9-15(11-24-13-18)12-25-14-21-7-3-17-10-20(26(27)28)6-8-22(17)29-21/h1-2,4-6,8-11,13,21,25H,3,7,12,14H2
InChIKeyPIOGJJUGBVKASJ-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.28
Rot. Bonds6

About N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine (PubChem CID 19079528) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine
PubChem CID19079528
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC NameN-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc2c(c1)CCC(CNCc1cncc(-c3ccc(F)cc3)c1)O2
InChIInChI=1S/C22H20FN3O3/c23-19-4-1-16(2-5-19)18-9-15(11-24-13-18)12-25-14-21-7-3-17-10-20(26(27)28)6-8-22(17)29-21/h1-2,4-6,8-11,13,21,25H,3,7,12,14H2
InChIKeyPIOGJJUGBVKASJ-UHFFFAOYSA-N
XLogP4.28
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine?
The IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine (CID 19079528) is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine is O=[N+]([O-])c1ccc2c(c1)CCC(CNCc1cncc(-c3ccc(F)cc3)c1)O2.
What is the InChIKey of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine?
The InChIKey is PIOGJJUGBVKASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-19-4-1-16(2-5-19)18-9-15(11-24-13-18)12-25-14-21-7-3-17-10-20(26(27)28)6-8-22(17)29-21/h1-2,4-6,8-11,13,21,25H,3,7,12,14H2.
What are the key properties of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine?
N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine has a molecular weight of 393.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-1-(6-nitro-3,4-dihydro-2H-chromen-2-yl)methanamine is sourced from PubChem (CID 19079528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).