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

C30H25FN2O4 — CID 71545364

IUPACN-[4-fluoro-3-[[14-(2-hydroxyethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(F)c(Nc2ccc3c(c2)CCc2ccc(OCCO)cc2C3=O)c1)c1ccccc1
InChIInChI=1S/C30H25FN2O4/c31-27-13-10-23(33-30(36)20-4-2-1-3-5-20)17-28(27)32-22-9-12-25-21(16-22)7-6-19-8-11-24(37-15-14-34)18-26(19)29(25)35/h1-5,8-13,16-18,32,34H,6-7,14-15H2,(H,33,36)
InChIKeyJVPRVOXEHMVDFU-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.52
Rot. Bonds7

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

N-[4-fluoro-3-[[14-(2-hydroxyethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide (PubChem CID 71545364) has the molecular formula C30H25FN2O4 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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-[4-fluoro-3-[[14-(2-hydroxyethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide
PubChem CID71545364
Molecular FormulaC30H25FN2O4
Molecular Weight496.54 g/mol
Exact Mass496.18
IUPAC NameN-[4-fluoro-3-[[14-(2-hydroxyethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(F)c(Nc2ccc3c(c2)CCc2ccc(OCCO)cc2C3=O)c1)c1ccccc1
InChIInChI=1S/C30H25FN2O4/c31-27-13-10-23(33-30(36)20-4-2-1-3-5-20)17-28(27)32-22-9-12-25-21(16-22)7-6-19-8-11-24(37-15-14-34)18-26(19)29(25)35/h1-5,8-13,16-18,32,34H,6-7,14-15H2,(H,33,36)
InChIKeyJVPRVOXEHMVDFU-UHFFFAOYSA-N
XLogP5.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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-[4-fluoro-3-[[14-(2-hydroxyethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide (CID 71545364) is N-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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(Nc1ccc(F)c(Nc2ccc3c(c2)CCc2ccc(OCCO)cc2C3=O)c1)c1ccccc1.
What is the InChIKey of N-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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 JVPRVOXEHMVDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O4/c31-27-13-10-23(33-30(36)20-4-2-1-3-5-20)17-28(27)32-22-9-12-25-21(16-22)7-6-19-8-11-24(37-15-14-34)18-26(19)29(25)35/h1-5,8-13,16-18,32,34H,6-7,14-15H2,(H,33,36).
What are the key properties of N-[4-fluoro-3-[[14-(2-hydroxyethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide?
N-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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 496.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[14-(2-hydroxyethoxy)-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 71545364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).