2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide

C33H39F3N2O3 — CID 123175392

IUPAC2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide
SMILESC=CC(F)(F)C1=CC(F)=C(C(=O)C=C2CCCC(Cn3cc4c(c3=C)=CC(C)=C(C(=O)NCCOC)C4)CC2)CC1
InChIInChI=1S/C33H39F3N2O3/c1-5-33(35,36)26-11-12-27(30(34)18-26)31(39)16-23-7-6-8-24(10-9-23)19-38-20-25-17-28(32(40)37-13-14-41-4)21(2)15-29(25)22(38)3/h5,15-16,18,20,24H,1,3,6-14,17,19H2,2,4H3,(H,37,40)
InChIKeyMSZFZFBOZYMAKV-UHFFFAOYSA-N
MW568.68 g/mol
LogP5.16
Rot. Bonds10

About 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide

2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide (PubChem CID 123175392) has the molecular formula C33H39F3N2O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide
PubChem CID123175392
Molecular FormulaC33H39F3N2O3
Molecular Weight568.68 g/mol
Exact Mass568.29
IUPAC Name2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide
SMILESC=CC(F)(F)C1=CC(F)=C(C(=O)C=C2CCCC(Cn3cc4c(c3=C)=CC(C)=C(C(=O)NCCOC)C4)CC2)CC1
InChIInChI=1S/C33H39F3N2O3/c1-5-33(35,36)26-11-12-27(30(34)18-26)31(39)16-23-7-6-8-24(10-9-23)19-38-20-25-17-28(32(40)37-13-14-41-4)21(2)15-29(25)22(38)3/h5,15-16,18,20,24H,1,3,6-14,17,19H2,2,4H3,(H,37,40)
InChIKeyMSZFZFBOZYMAKV-UHFFFAOYSA-N
XLogP5.16
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide?
The IUPAC name of 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide (CID 123175392) is 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide?
The canonical SMILES for 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide is C=CC(F)(F)C1=CC(F)=C(C(=O)C=C2CCCC(Cn3cc4c(c3=C)=CC(C)=C(C(=O)NCCOC)C4)CC2)CC1.
What is the InChIKey of 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide?
The InChIKey is MSZFZFBOZYMAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O3/c1-5-33(35,36)26-11-12-27(30(34)18-26)31(39)16-23-7-6-8-24(10-9-23)19-38-20-25-17-28(32(40)37-13-14-41-4)21(2)15-29(25)22(38)3/h5,15-16,18,20,24H,1,3,6-14,17,19H2,2,4H3,(H,37,40).
What are the key properties of 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide?
2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluorocyclohexa-1,3-dien-1-yl]-2-oxoethylidene]cycloheptyl]methyl]-N-(2-methoxyethyl)-6-methyl-1-methylidene-4H-isoindole-5-carboxamide is sourced from PubChem (CID 123175392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).