N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

C33H42FN5O5 — CID 59290407

IUPACN-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2F)cn1
InChIInChI=1S/C33H42FN5O5/c1-38-21-25(20-36-38)27-9-5-6-23(31(27)34)13-18-43-19-14-30(42)39(26-7-3-2-4-8-26)17-16-35-15-12-24-10-11-28(40)32-33(24)44-22-29(41)37-32/h5-6,9-11,20-21,26,35,40H,2-4,7-8,12-19,22H2,1H3,(H,37,41)
InChIKeyHVIRSNRHQJSWBU-UHFFFAOYSA-N
MW607.73 g/mol
LogP4.21
Rot. Bonds14

About N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide

N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 59290407) has the molecular formula C33H42FN5O5 and a molecular weight of 607.73 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID59290407
Molecular FormulaC33H42FN5O5
Molecular Weight607.73 g/mol
Exact Mass607.32
IUPAC NameN-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESCn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2F)cn1
InChIInChI=1S/C33H42FN5O5/c1-38-21-25(20-36-38)27-9-5-6-23(31(27)34)13-18-43-19-14-30(42)39(26-7-3-2-4-8-26)17-16-35-15-12-24-10-11-28(40)32-33(24)44-22-29(41)37-32/h5-6,9-11,20-21,26,35,40H,2-4,7-8,12-19,22H2,1H3,(H,37,41)
InChIKeyHVIRSNRHQJSWBU-UHFFFAOYSA-N
XLogP4.21
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.73
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 59290407) is N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is Cn1cc(-c2cccc(CCOCCC(=O)N(CCNCCc3ccc(O)c4c3OCC(=O)N4)C3CCCCC3)c2F)cn1.
What is the InChIKey of N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is HVIRSNRHQJSWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O5/c1-38-21-25(20-36-38)27-9-5-6-23(31(27)34)13-18-43-19-14-30(42)39(26-7-3-2-4-8-26)17-16-35-15-12-24-10-11-28(40)32-33(24)44-22-29(41)37-32/h5-6,9-11,20-21,26,35,40H,2-4,7-8,12-19,22H2,1H3,(H,37,41).
What are the key properties of N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 607.73 g/mol, XLogP of 4.21, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 59290407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).