N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide

C27H30FN3O4S — CID 58109188

IUPACN-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H30FN3O4S/c1-20(21-7-9-22(10-8-21)25-6-3-4-17-29-25)31-19-16-27(35-26(31)32,15-5-18-30-36(2,33)34)23-11-13-24(28)14-12-23/h3-4,6-14,17,20,30H,5,15-16,18-19H2,1-2H3/t20-,27+/m0/s1
InChIKeyOLVKUAWPBRUBKQ-CCLHPLFOSA-N
MW511.62 g/mol
LogP5.02
Rot. Bonds9

About N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide

N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 58109188) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID58109188
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC NameN-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H30FN3O4S/c1-20(21-7-9-22(10-8-21)25-6-3-4-17-29-25)31-19-16-27(35-26(31)32,15-5-18-30-36(2,33)34)23-11-13-24(28)14-12-23/h3-4,6-14,17,20,30H,5,15-16,18-19H2,1-2H3/t20-,27+/m0/s1
InChIKeyOLVKUAWPBRUBKQ-CCLHPLFOSA-N
XLogP5.02
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.02
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-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 58109188) is N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide is C[C@@H](c1ccc(-c2ccccn2)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The InChIKey is OLVKUAWPBRUBKQ-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-20(21-7-9-22(10-8-21)25-6-3-4-17-29-25)31-19-16-27(35-26(31)32,15-5-18-30-36(2,33)34)23-11-13-24(28)14-12-23/h3-4,6-14,17,20,30H,5,15-16,18-19H2,1-2H3/t20-,27+/m0/s1.
What are the key properties of N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 511.62 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6R)-6-(4-fluorophenyl)-2-oxo-3-[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 58109188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).