N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide

C38H33F5N4O4 — CID 21134638

IUPACN-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESCCN(CC)c1ccc2nc3c4c(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cccc4c(=O)c(NCCCOc4ccc(C)cc4C)c-3oc2c1
InChIInChI=1S/C38H33F5N4O4/c1-5-47(6-2)21-12-13-23-26(18-21)51-37-34(45-23)27-22(36(48)35(37)44-15-8-16-50-25-14-11-19(3)17-20(25)4)9-7-10-24(27)46-38(49)28-29(39)31(41)33(43)32(42)30(28)40/h7,9-14,17-18,44H,5-6,8,15-16H2,1-4H3,(H,46,49)
InChIKeyJQCRZBVGFQWWRN-UHFFFAOYSA-N
MW704.70 g/mol
LogP8.74
Rot. Bonds11

About N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide

N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 21134638) has the molecular formula C38H33F5N4O4 and a molecular weight of 704.70 g/mol. Its IUPAC name is N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID21134638
Molecular FormulaC38H33F5N4O4
Molecular Weight704.70 g/mol
Exact Mass704.24
IUPAC NameN-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide
SMILESCCN(CC)c1ccc2nc3c4c(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cccc4c(=O)c(NCCCOc4ccc(C)cc4C)c-3oc2c1
InChIInChI=1S/C38H33F5N4O4/c1-5-47(6-2)21-12-13-23-26(18-21)51-37-34(45-23)27-22(36(48)35(37)44-15-8-16-50-25-14-11-19(3)17-20(25)4)9-7-10-24(27)46-38(49)28-29(39)31(41)33(43)32(42)30(28)40/h7,9-14,17-18,44H,5-6,8,15-16H2,1-4H3,(H,46,49)
InChIKeyJQCRZBVGFQWWRN-UHFFFAOYSA-N
XLogP8.74
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.70
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(diethylamino)-5-oxo-N-phenylbenzo[a]phenoxazine-6-carboxamide
CID 18730904
N-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-1-yl]acetamide
CID 20688806
7-(diethylamino)-1,4-difluoro-2-phenylphenoxazin-3-one
CID 15808261
7-(diethylamino)-N-(2-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1152097
N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide
CID 100514188
2-(diethylamino)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide
CID 134848567
2-[4-(carboxymethyl)phenyl]-7-(diethylamino)-4-methoxy-3-oxophenoxazine-1-carboxylic acid
CID 70829235
3-(diethylsulfamoyl)-N-[2-(2,4-dimethylphenoxy)ethyl]benzamide
CID 9194405
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
CID 54801441
N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 20818467
N-[2-(2,4-dimethylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796641
3-(2,4-dimethylphenoxy)-N-ethylpropan-1-amine
CID 29015412

Frequently Asked Questions

What is the IUPAC name of N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide (CID 21134638) is N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide is CCN(CC)c1ccc2nc3c4c(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cccc4c(=O)c(NCCCOc4ccc(C)cc4C)c-3oc2c1.
What is the InChIKey of N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is JQCRZBVGFQWWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F5N4O4/c1-5-47(6-2)21-12-13-23-26(18-21)51-37-34(45-23)27-22(36(48)35(37)44-15-8-16-50-25-14-11-19(3)17-20(25)4)9-7-10-24(27)46-38(49)28-29(39)31(41)33(43)32(42)30(28)40/h7,9-14,17-18,44H,5-6,8,15-16H2,1-4H3,(H,46,49).
What are the key properties of N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide?
N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 704.70 g/mol, XLogP of 8.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(diethylamino)-6-[3-(2,4-dimethylphenoxy)propylamino]-5-oxobenzo[a]phenoxazin-1-yl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 21134638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).