N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine

C22H20ClFN4O — CID 170261499

IUPACN-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine
SMILESFc1ccc(-c2cc(CNCCCCc3ccc4cccnc4n3)on2)cc1Cl
InChIInChI=1S/C22H20ClFN4O/c23-19-12-16(7-9-20(19)24)21-13-18(29-28-21)14-25-10-2-1-5-17-8-6-15-4-3-11-26-22(15)27-17/h3-4,6-9,11-13,25H,1-2,5,10,14H2
InChIKeyJYASGFFDBIRZLL-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.19
Rot. Bonds8

About N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine

N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine (PubChem CID 170261499) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine
PubChem CID170261499
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC NameN-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine
SMILESFc1ccc(-c2cc(CNCCCCc3ccc4cccnc4n3)on2)cc1Cl
InChIInChI=1S/C22H20ClFN4O/c23-19-12-16(7-9-20(19)24)21-13-18(29-28-21)14-25-10-2-1-5-17-8-6-15-4-3-11-26-22(15)27-17/h3-4,6-9,11-13,25H,1-2,5,10,14H2
InChIKeyJYASGFFDBIRZLL-UHFFFAOYSA-N
XLogP5.19
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine?
The IUPAC name of N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine (CID 170261499) is N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine.
What is the SMILES notation for N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine?
The canonical SMILES for N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine is Fc1ccc(-c2cc(CNCCCCc3ccc4cccnc4n3)on2)cc1Cl.
What is the InChIKey of N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine?
The InChIKey is JYASGFFDBIRZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c23-19-12-16(7-9-20(19)24)21-13-18(29-28-21)14-25-10-2-1-5-17-8-6-15-4-3-11-26-22(15)27-17/h3-4,6-9,11-13,25H,1-2,5,10,14H2.
What are the key properties of N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine?
N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine has a molecular weight of 410.88 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-4-(1,8-naphthyridin-2-yl)butan-1-amine is sourced from PubChem (CID 170261499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).