7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide

C29H32F3N3O4 — CID 176698267

IUPAC7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide
SMILESCCc1cccc(F)c1CNC(=O)C1(C)CCc2c(oc3ccc(C(C)(F)F)cc23)C(=O)N1CC(=O)N(C)C
InChIInChI=1S/C29H32F3N3O4/c1-6-17-8-7-9-22(30)21(17)15-33-27(38)28(2)13-12-19-20-14-18(29(3,31)32)10-11-23(20)39-25(19)26(37)35(28)16-24(36)34(4)5/h7-11,14H,6,12-13,15-16H2,1-5H3,(H,33,38)
InChIKeyBVLHAEYDZBAGET-UHFFFAOYSA-N
MW543.59 g/mol
LogP4.80
Rot. Bonds7

About 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide

7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide (PubChem CID 176698267) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide.

Molecular Properties

Compound Name7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide
PubChem CID176698267
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide
SMILESCCc1cccc(F)c1CNC(=O)C1(C)CCc2c(oc3ccc(C(C)(F)F)cc23)C(=O)N1CC(=O)N(C)C
InChIInChI=1S/C29H32F3N3O4/c1-6-17-8-7-9-22(30)21(17)15-33-27(38)28(2)13-12-19-20-14-18(29(3,31)32)10-11-23(20)39-25(19)26(37)35(28)16-24(36)34(4)5/h7-11,14H,6,12-13,15-16H2,1-5H3,(H,33,38)
InChIKeyBVLHAEYDZBAGET-UHFFFAOYSA-N
XLogP4.80
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide?
The IUPAC name of 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide (CID 176698267) is 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide.
What is the SMILES notation for 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide?
The canonical SMILES for 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide is CCc1cccc(F)c1CNC(=O)C1(C)CCc2c(oc3ccc(C(C)(F)F)cc23)C(=O)N1CC(=O)N(C)C.
What is the InChIKey of 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide?
The InChIKey is BVLHAEYDZBAGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-6-17-8-7-9-22(30)21(17)15-33-27(38)28(2)13-12-19-20-14-18(29(3,31)32)10-11-23(20)39-25(19)26(37)35(28)16-24(36)34(4)5/h7-11,14H,6,12-13,15-16H2,1-5H3,(H,33,38).
What are the key properties of 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide?
7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-difluoroethyl)-2-[2-(dimethylamino)-2-oxoethyl]-N-[(2-ethyl-6-fluorophenyl)methyl]-3-methyl-1-oxo-4,5-dihydro-[1]benzofuro[2,3-c]azepine-3-carboxamide is sourced from PubChem (CID 176698267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).