3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide

C24H20F2N2O2 — CID 71457109

IUPAC3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1cccc(F)c1
InChIInChI=1S/C24H20F2N2O2/c25-17-6-3-5-16(12-17)24(30)28-22-14-19(9-11-21(22)26)27-18-8-10-20-15(13-18)4-1-2-7-23(20)29/h3,5-6,8-14,27H,1-2,4,7H2,(H,28,30)
InChIKeyHBFMJONIYGVRND-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.87
Rot. Bonds4

About 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide

3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide (PubChem CID 71457109) has the molecular formula C24H20F2N2O2 and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide
PubChem CID71457109
Molecular FormulaC24H20F2N2O2
Molecular Weight406.43 g/mol
Exact Mass406.15
IUPAC Name3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1cccc(F)c1
InChIInChI=1S/C24H20F2N2O2/c25-17-6-3-5-16(12-17)24(30)28-22-14-19(9-11-21(22)26)27-18-8-10-20-15(13-18)4-1-2-7-23(20)29/h3,5-6,8-14,27H,1-2,4,7H2,(H,28,30)
InChIKeyHBFMJONIYGVRND-UHFFFAOYSA-N
XLogP5.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide (CID 71457109) is 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide is O=C(Nc1cc(Nc2ccc3c(c2)CCCCC3=O)ccc1F)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide?
The InChIKey is HBFMJONIYGVRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O2/c25-17-6-3-5-16(12-17)24(30)28-22-14-19(9-11-21(22)26)27-18-8-10-20-15(13-18)4-1-2-7-23(20)29/h3,5-6,8-14,27H,1-2,4,7H2,(H,28,30).
What are the key properties of 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide?
3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide has a molecular weight of 406.43 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-fluoro-5-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 71457109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).