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

C33H31FN3O5+ — CID 78225447

IUPACN-[2-fluoro-5-[[9-(2-morpholin-4-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCC[NH+]4CCOCC4)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)/p+1
InChIKeyOPUXVIDSMSFXIU-UHFFFAOYSA-O
MW568.63 g/mol
LogP4.24
Rot. Bonds8

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

N-[2-fluoro-5-[[9-(2-morpholin-4-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide (PubChem CID 78225447) has the molecular formula C33H31FN3O5+ and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[2-fluoro-5-[[9-(2-morpholin-4-ium-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-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide
PubChem CID78225447
Molecular FormulaC33H31FN3O5+
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC NameN-[2-fluoro-5-[[9-(2-morpholin-4-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCC[NH+]4CCOCC4)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)/p+1
InChIKeyOPUXVIDSMSFXIU-UHFFFAOYSA-O
XLogP4.24
TPSA90.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[9-(2-morpholin-4-ium-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-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide (CID 78225447) is N-[2-fluoro-5-[[9-(2-morpholin-4-ium-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-ium-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-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide is O=C(Nc1cc(Nc2ccc3c(c2)OCc2ccc(OCC[NH+]4CCOCC4)cc2C3=O)ccc1F)c1ccccc1.
What is the InChIKey of N-[2-fluoro-5-[[9-(2-morpholin-4-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide?
The InChIKey is OPUXVIDSMSFXIU-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-[2-fluoro-5-[[9-(2-morpholin-4-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide?
N-[2-fluoro-5-[[9-(2-morpholin-4-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide has a molecular weight of 568.63 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[9-(2-morpholin-4-ium-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 78225447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).