N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide

C25H17FN2O3S — CID 71453966

IUPACN-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)OCc2ccccc2C3=O)ccc1F)c1ccsc1
InChIInChI=1S/C25H17FN2O3S/c26-21-8-6-17(11-22(21)28-25(30)16-9-10-32-14-16)27-18-5-7-20-23(12-18)31-13-15-3-1-2-4-19(15)24(20)29/h1-12,14,27H,13H2,(H,28,30)
InChIKeyPCUFFZVTCCWYNI-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.01
Rot. Bonds4

About N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide

N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide (PubChem CID 71453966) has the molecular formula C25H17FN2O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide
PubChem CID71453966
Molecular FormulaC25H17FN2O3S
Molecular Weight444.49 g/mol
Exact Mass444.09
IUPAC NameN-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)OCc2ccccc2C3=O)ccc1F)c1ccsc1
InChIInChI=1S/C25H17FN2O3S/c26-21-8-6-17(11-22(21)28-25(30)16-9-10-32-14-16)27-18-5-7-20-23(12-18)31-13-15-3-1-2-4-19(15)24(20)29/h1-12,14,27H,13H2,(H,28,30)
InChIKeyPCUFFZVTCCWYNI-UHFFFAOYSA-N
XLogP6.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide (CID 71453966) is N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide is O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccccc2C3=O)ccc1F)c1ccsc1.
What is the InChIKey of N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide?
The InChIKey is PCUFFZVTCCWYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O3S/c26-21-8-6-17(11-22(21)28-25(30)16-9-10-32-14-16)27-18-5-7-20-23(12-18)31-13-15-3-1-2-4-19(15)24(20)29/h1-12,14,27H,13H2,(H,28,30).
What are the key properties of N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide?
N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)amino]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 71453966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).