(7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one

C19H21FN4O2 — CID 155925021

IUPAC(7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ccon1)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H21FN4O2/c20-14-6-8-15(9-7-14)24-12-10-17(22-24)16(21)4-2-1-3-5-19(25)18-11-13-26-23-18/h6-13,16H,1-5,21H2/t16-/m0/s1
InChIKeyULVBVRHTPUIWJF-INIZCTEOSA-N
MW356.40 g/mol
LogP3.83
Rot. Bonds9

About (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one

(7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one (PubChem CID 155925021) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one.

Molecular Properties

Compound Name(7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
PubChem CID155925021
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name(7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
SMILESN[C@@H](CCCCCC(=O)c1ccon1)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H21FN4O2/c20-14-6-8-15(9-7-14)24-12-10-17(22-24)16(21)4-2-1-3-5-19(25)18-11-13-26-23-18/h6-13,16H,1-5,21H2/t16-/m0/s1
InChIKeyULVBVRHTPUIWJF-INIZCTEOSA-N
XLogP3.83
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one?
The IUPAC name of (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one (CID 155925021) is (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one.
What is the SMILES notation for (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one?
The canonical SMILES for (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one is N[C@@H](CCCCCC(=O)c1ccon1)c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one?
The InChIKey is ULVBVRHTPUIWJF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21FN4O2/c20-14-6-8-15(9-7-14)24-12-10-17(22-24)16(21)4-2-1-3-5-19(25)18-11-13-26-23-18/h6-13,16H,1-5,21H2/t16-/m0/s1.
What are the key properties of (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one?
(7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one has a molecular weight of 356.40 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-3-yl]-1-(1,2-oxazol-3-yl)heptan-1-one is sourced from PubChem (CID 155925021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).