[4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone

C23H21FN4O4 — CID 133415947

IUPAC[4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(NC(c2cccc(F)c2)c2ccccn2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C23H21FN4O4/c24-18-5-3-4-16(14-18)22(20-6-1-2-9-25-20)26-19-8-7-17(15-21(19)28(30)31)23(29)27-10-12-32-13-11-27/h1-9,14-15,22,26H,10-13H2
InChIKeyKXGPFKWQSXIDKG-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.80
Rot. Bonds6

About [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133415947) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133415947
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name[4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(NC(c2cccc(F)c2)c2ccccn2)c([N+](=O)[O-])c1)N1CCOCC1
InChIInChI=1S/C23H21FN4O4/c24-18-5-3-4-16(14-18)22(20-6-1-2-9-25-20)26-19-8-7-17(15-21(19)28(30)31)23(29)27-10-12-32-13-11-27/h1-9,14-15,22,26H,10-13H2
InChIKeyKXGPFKWQSXIDKG-UHFFFAOYSA-N
XLogP3.80
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

azetidin-1-yl-[3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]phenyl]methanone
CID 95044302
azepan-1-yl-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124562
N-[(3-chlorophenyl)-pyridin-2-ylmethyl]-4-fluoro-2-nitroaniline
CID 133364043
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
(4-methylpiperidin-1-yl)-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 51124570
[4-(aminomethyl)piperidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119422959
N-(2-morpholin-4-ylethyl)-3-nitro-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996649
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 120657898
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone;dihydrochloride
CID 120803660
[2-(aminomethyl)pyrrolidin-1-yl]-[3-nitro-4-(1-pyridin-2-ylethylamino)phenyl]methanone
CID 119631171
[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133271042
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133406075

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133415947) is [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone is O=C(c1ccc(NC(c2cccc(F)c2)c2ccccn2)c([N+](=O)[O-])c1)N1CCOCC1.
What is the InChIKey of [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is KXGPFKWQSXIDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4/c24-18-5-3-4-16(14-18)22(20-6-1-2-9-25-20)26-19-8-7-17(15-21(19)28(30)31)23(29)27-10-12-32-13-11-27/h1-9,14-15,22,26H,10-13H2.
What are the key properties of [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 436.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133415947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).