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

C29H38F2N4O4 — CID 24961816

IUPACN-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(F)ccc3F)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C29H38F2N4O4/c30-22-7-8-24(31)21(18-22)11-14-32-15-12-27(38)35(23-4-2-1-3-5-23)17-16-33-13-10-20-6-9-25(36)28-29(20)39-19-26(37)34-28/h6-9,18,23,32-33,36H,1-5,10-17,19H2,(H,34,37)
InChIKeyJIVBFOJQBCWAOL-UHFFFAOYSA-N
MW544.64 g/mol
LogP3.52
Rot. Bonds13

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

N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (PubChem CID 24961816) has the molecular formula C29H38F2N4O4 and a molecular weight of 544.64 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
PubChem CID24961816
Molecular FormulaC29H38F2N4O4
Molecular Weight544.64 g/mol
Exact Mass544.29
IUPAC NameN-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide
SMILESO=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(F)ccc3F)C3CCCCC3)ccc(O)c2N1
InChIInChI=1S/C29H38F2N4O4/c30-22-7-8-24(31)21(18-22)11-14-32-15-12-27(38)35(23-4-2-1-3-5-23)17-16-33-13-10-20-6-9-25(36)28-29(20)39-19-26(37)34-28/h6-9,18,23,32-33,36H,1-5,10-17,19H2,(H,34,37)
InChIKeyJIVBFOJQBCWAOL-UHFFFAOYSA-N
XLogP3.52
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide (CID 24961816) is N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-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-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is O=C1COc2c(CCNCCN(C(=O)CCNCCc3cc(F)ccc3F)C3CCCCC3)ccc(O)c2N1.
What is the InChIKey of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
The InChIKey is JIVBFOJQBCWAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O4/c30-22-7-8-24(31)21(18-22)11-14-32-15-12-27(38)35(23-4-2-1-3-5-23)17-16-33-13-10-20-6-9-25(36)28-29(20)39-19-26(37)34-28/h6-9,18,23,32-33,36H,1-5,10-17,19H2,(H,34,37).
What are the key properties of N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide?
N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide has a molecular weight of 544.64 g/mol, XLogP of 3.52, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 24961816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).