3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane

C32H48FN3O4 — CID 158161045

IUPAC3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane
SMILESC.CCCC[C@@H](C)N(CCCCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1cc(C)ccc1F
InChIInChI=1S/C31H44FN3O4.CH4/c1-4-5-9-23(3)35(29(38)16-18-33-17-15-25-20-22(2)11-13-26(25)32)19-8-6-7-10-24-12-14-27(36)30-31(24)39-21-28(37)34-30;/h11-14,20,23,33,36H,4-10,15-19,21H2,1-3H3,(H,34,37);1H4/t23-;/m1./s1
InChIKeyFWGVATCNFDAQJI-GNAFDRTKSA-N
MW557.75 g/mol
LogP6.15
Rot. Bonds16

About 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane

3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane (PubChem CID 158161045) has the molecular formula C32H48FN3O4 and a molecular weight of 557.75 g/mol. Its IUPAC name is 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane.

Molecular Properties

Compound Name3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane
PubChem CID158161045
Molecular FormulaC32H48FN3O4
Molecular Weight557.75 g/mol
Exact Mass557.36
IUPAC Name3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane
SMILESC.CCCC[C@@H](C)N(CCCCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1cc(C)ccc1F
InChIInChI=1S/C31H44FN3O4.CH4/c1-4-5-9-23(3)35(29(38)16-18-33-17-15-25-20-22(2)11-13-26(25)32)19-8-6-7-10-24-12-14-27(36)30-31(24)39-21-28(37)34-30;/h11-14,20,23,33,36H,4-10,15-19,21H2,1-3H3,(H,34,37);1H4/t23-;/m1./s1
InChIKeyFWGVATCNFDAQJI-GNAFDRTKSA-N
XLogP6.15
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.75
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane?
The IUPAC name of 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane (CID 158161045) is 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane.
What is the SMILES notation for 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane?
The canonical SMILES for 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane is C.CCCC[C@@H](C)N(CCCCCc1ccc(O)c2c1OCC(=O)N2)C(=O)CCNCCc1cc(C)ccc1F.
What is the InChIKey of 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane?
The InChIKey is FWGVATCNFDAQJI-GNAFDRTKSA-N. The full InChI is InChI=1S/C31H44FN3O4.CH4/c1-4-5-9-23(3)35(29(38)16-18-33-17-15-25-20-22(2)11-13-26(25)32)19-8-6-7-10-24-12-14-27(36)30-31(24)39-21-28(37)34-30;/h11-14,20,23,33,36H,4-10,15-19,21H2,1-3H3,(H,34,37);1H4/t23-;/m1./s1.
What are the key properties of 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane?
3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane has a molecular weight of 557.75 g/mol, XLogP of 6.15, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-5-methylphenyl)ethylamino]-N-[(2R)-hexan-2-yl]-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]propanamide;methane is sourced from PubChem (CID 158161045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).