N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide

C34H31F2N3O4 — CID 71545682

IUPACN-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)c(F)cc1F)c1ccccc1
InChIInChI=1S/C34H31F2N3O4/c35-29-20-30(36)32(38-34(41)23-4-2-1-3-5-23)21-31(29)37-25-9-11-27-24(18-25)7-6-22-8-10-26(19-28(22)33(27)40)43-17-14-39-12-15-42-16-13-39/h1-5,8-11,18-21,37H,6-7,12-17H2,(H,38,41)
InChIKeyGRHVPYPEZLEOSS-UHFFFAOYSA-N
MW583.64 g/mol
LogP6.00
Rot. Bonds8

About N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide

N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide (PubChem CID 71545682) has the molecular formula C34H31F2N3O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide
PubChem CID71545682
Molecular FormulaC34H31F2N3O4
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC NameN-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)c(F)cc1F)c1ccccc1
InChIInChI=1S/C34H31F2N3O4/c35-29-20-30(36)32(38-34(41)23-4-2-1-3-5-23)21-31(29)37-25-9-11-27-24(18-25)7-6-22-8-10-26(19-28(22)33(27)40)43-17-14-39-12-15-42-16-13-39/h1-5,8-11,18-21,37H,6-7,12-17H2,(H,38,41)
InChIKeyGRHVPYPEZLEOSS-UHFFFAOYSA-N
XLogP6.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide?
The IUPAC name of N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide (CID 71545682) is N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide?
The canonical SMILES for N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide is O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OCCN4CCOCC4)cc2C3=O)c(F)cc1F)c1ccccc1.
What is the InChIKey of N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide?
The InChIKey is GRHVPYPEZLEOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O4/c35-29-20-30(36)32(38-34(41)23-4-2-1-3-5-23)21-31(29)37-25-9-11-27-24(18-25)7-6-22-8-10-26(19-28(22)33(27)40)43-17-14-39-12-15-42-16-13-39/h1-5,8-11,18-21,37H,6-7,12-17H2,(H,38,41).
What are the key properties of N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide?
N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide has a molecular weight of 583.64 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide is sourced from PubChem (CID 71545682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).