N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide

C33H30FN3O5 — CID 71748684

IUPACN-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccccc1
InChIInChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)
InChIKeyOPUXVIDSMSFXIU-UHFFFAOYSA-N
MW567.62 g/mol
LogP5.66
Rot. Bonds8

About N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide

N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide (PubChem CID 71748684) has the molecular formula C33H30FN3O5 and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide
PubChem CID71748684
Molecular FormulaC33H30FN3O5
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC NameN-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccccc1
InChIInChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)
InChIKeyOPUXVIDSMSFXIU-UHFFFAOYSA-N
XLogP5.66
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide?
The IUPAC name of N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide (CID 71748684) is N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide?
The canonical SMILES for N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide is O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCCN4CCOCC4)cc2C3=O)ccc1F)c1ccccc1.
What is the InChIKey of N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide?
The InChIKey is OPUXVIDSMSFXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39).
What are the key properties of N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide?
N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide has a molecular weight of 567.62 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 71748684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).