2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide

C33H38F2N2O4 — CID 123760885

IUPAC2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1OC(F)F)=CN(CC1CCCC(=CC(=O)C3=CC=C(C4CC4)CC3)CC1)C=C=2
InChIInChI=1S/C33H38F2N2O4/c1-40-18-16-36-32(39)28-14-13-26-15-17-37(21-29(26)31(28)41-33(34)35)20-23-4-2-3-22(5-6-23)19-30(38)27-11-9-25(10-12-27)24-7-8-24/h9,11,13-14,17,19,21,23-24,33H,2-8,10,12,16,18,20H2,1H3,(H,36,39)
InChIKeyITIYFGMZTZYALD-UHFFFAOYSA-N
MW564.67 g/mol
LogP4.74
Rot. Bonds11

About 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide

2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide (PubChem CID 123760885) has the molecular formula C33H38F2N2O4 and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide
PubChem CID123760885
Molecular FormulaC33H38F2N2O4
Molecular Weight564.67 g/mol
Exact Mass564.28
IUPAC Name2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1OC(F)F)=CN(CC1CCCC(=CC(=O)C3=CC=C(C4CC4)CC3)CC1)C=C=2
InChIInChI=1S/C33H38F2N2O4/c1-40-18-16-36-32(39)28-14-13-26-15-17-37(21-29(26)31(28)41-33(34)35)20-23-4-2-3-22(5-6-23)19-30(38)27-11-9-25(10-12-27)24-7-8-24/h9,11,13-14,17,19,21,23-24,33H,2-8,10,12,16,18,20H2,1H3,(H,36,39)
InChIKeyITIYFGMZTZYALD-UHFFFAOYSA-N
XLogP4.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.67
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide?
The IUPAC name of 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide (CID 123760885) is 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide?
The canonical SMILES for 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide is COCCNC(=O)c1ccc2c(c1OC(F)F)=CN(CC1CCCC(=CC(=O)C3=CC=C(C4CC4)CC3)CC1)C=C=2.
What is the InChIKey of 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide?
The InChIKey is ITIYFGMZTZYALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N2O4/c1-40-18-16-36-32(39)28-14-13-26-15-17-37(21-29(26)31(28)41-33(34)35)20-23-4-2-3-22(5-6-23)19-30(38)27-11-9-25(10-12-27)24-7-8-24/h9,11,13-14,17,19,21,23-24,33H,2-8,10,12,16,18,20H2,1H3,(H,36,39).
What are the key properties of 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide?
2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-oxoethylidene]cycloheptyl]methyl]-8-(difluoromethoxy)-N-(2-methoxyethyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 123760885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).