1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide

C28H33FN2O5S — CID 11504665

IUPAC1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCOc1ccc2c(c1)COc1ccc(F)cc1C2=C1CCN(CC2(C(=O)NS(C)(=O)=O)C(C)C2C)CC1
InChIInChI=1S/C28H33FN2O5S/c1-17-18(2)28(17,27(32)30-37(4,33)34)16-31-11-9-19(10-12-31)26-23-7-6-22(35-3)13-20(23)15-36-25-8-5-21(29)14-24(25)26/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,30,32)
InChIKeySRFDENLFBHLEFY-UHFFFAOYSA-N
MW528.65 g/mol
LogP3.97
Rot. Bonds5

About 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide

1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 11504665) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide
PubChem CID11504665
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC Name1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide
SMILESCOc1ccc2c(c1)COc1ccc(F)cc1C2=C1CCN(CC2(C(=O)NS(C)(=O)=O)C(C)C2C)CC1
InChIInChI=1S/C28H33FN2O5S/c1-17-18(2)28(17,27(32)30-37(4,33)34)16-31-11-9-19(10-12-31)26-23-7-6-22(35-3)13-20(23)15-36-25-8-5-21(29)14-24(25)26/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,30,32)
InChIKeySRFDENLFBHLEFY-UHFFFAOYSA-N
XLogP3.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide
CID 11497429
2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid
CID 143131786
3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid;1-[[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;3-[4-(8-fluoro-2,9-dimethoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid;1-[[4-(8-fluoro-2,9-dimethoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 162220620
3-[4-(2,8-difluoro-9-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 59654331
2-ethyl-2-[[4-(8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]butanoic acid
CID 11546585
1-[[4-(3-fluoro-8-formyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 143131776
methyl 2,2-dimethyl-3-[4-(8-methyl-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]propanoate
CID 58820396
3-[4-(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 11632825
N-[3-[(E)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770066
N-[3-[(Z)-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]phenyl]methanesulfonamide
CID 59770483
[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 122470217
1-[[4-[[5-fluoro-2-[(5-methoxy-2-phosphanylphenyl)methoxy]phenyl]methylidene]piperidin-1-yl]methyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 143131750

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide (CID 11504665) is 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide is COc1ccc2c(c1)COc1ccc(F)cc1C2=C1CCN(CC2(C(=O)NS(C)(=O)=O)C(C)C2C)CC1.
What is the InChIKey of 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is SRFDENLFBHLEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-17-18(2)28(17,27(32)30-37(4,33)34)16-31-11-9-19(10-12-31)26-23-7-6-22(35-3)13-20(23)15-36-25-8-5-21(29)14-24(25)26/h5-8,13-14,17-18H,9-12,15-16H2,1-4H3,(H,30,32).
What are the key properties of 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide?
1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2,3-dimethyl-N-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 11504665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).