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

C32H30FN3O5S — CID 72713998

IUPACN-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide
SMILESCc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIInChI=1S/C32H30FN3O5S/c1-20-14-27(33)29(35-32(38)22-6-13-42-19-22)17-28(20)34-23-3-5-25-30(15-23)41-18-21-2-4-24(16-26(21)31(25)37)40-12-9-36-7-10-39-11-8-36/h2-6,13-17,19,34H,7-12,18H2,1H3,(H,35,38)
InChIKeyJPXQCELJKDYHOM-UHFFFAOYSA-N
MW587.67 g/mol
LogP6.03
Rot. Bonds8

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

N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide (PubChem CID 72713998) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide
PubChem CID72713998
Molecular FormulaC32H30FN3O5S
Molecular Weight587.67 g/mol
Exact Mass587.19
IUPAC NameN-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide
SMILESCc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OCCN3CCOCC3)cc1C2=O
InChIInChI=1S/C32H30FN3O5S/c1-20-14-27(33)29(35-32(38)22-6-13-42-19-22)17-28(20)34-23-3-5-25-30(15-23)41-18-21-2-4-24(16-26(21)31(25)37)40-12-9-36-7-10-39-11-8-36/h2-6,13-17,19,34H,7-12,18H2,1H3,(H,35,38)
InChIKeyJPXQCELJKDYHOM-UHFFFAOYSA-N
XLogP6.03
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide (CID 72713998) is N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide is Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(OCCN3CCOCC3)cc1C2=O.
What is the InChIKey of N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide?
The InChIKey is JPXQCELJKDYHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-20-14-27(33)29(35-32(38)22-6-13-42-19-22)17-28(20)34-23-3-5-25-30(15-23)41-18-21-2-4-24(16-26(21)31(25)37)40-12-9-36-7-10-39-11-8-36/h2-6,13-17,19,34H,7-12,18H2,1H3,(H,35,38).
What are the key properties of N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide?
N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide has a molecular weight of 587.67 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-methyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxo-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 72713998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).