ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one

C33H37F4N5O3 — CID 155580144

IUPACethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
SMILESCC.CCc1c(F)ccc2c1CCO2.Cc1ncc2c3c(ncn13)C(=O)N(CC(F)(F)F)Cc1nc(C3CCOCC3)ccc1-2
InChIInChI=1S/C21H20F3N5O2.C10H11FO.C2H6/c1-12-25-8-15-14-2-3-16(13-4-6-31-7-5-13)27-17(14)9-28(10-21(22,23)24)20(30)18-19(15)29(12)11-26-18;1-2-7-8-5-6-12-10(8)4-3-9(7)11;1-2/h2-3,8,11,13H,4-7,9-10H2,1H3;3-4H,2,5-6H2,1H3;1-2H3
InChIKeyYRHVTKLSCZXVLL-UHFFFAOYSA-N
MW627.68 g/mol
LogP6.86
Rot. Bonds3

About ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one

ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one (PubChem CID 155580144) has the molecular formula C33H37F4N5O3 and a molecular weight of 627.68 g/mol. Its IUPAC name is ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one.

Molecular Properties

Compound Nameethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
PubChem CID155580144
Molecular FormulaC33H37F4N5O3
Molecular Weight627.68 g/mol
Exact Mass627.28
IUPAC Nameethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
SMILESCC.CCc1c(F)ccc2c1CCO2.Cc1ncc2c3c(ncn13)C(=O)N(CC(F)(F)F)Cc1nc(C3CCOCC3)ccc1-2
InChIInChI=1S/C21H20F3N5O2.C10H11FO.C2H6/c1-12-25-8-15-14-2-3-16(13-4-6-31-7-5-13)27-17(14)9-28(10-21(22,23)24)20(30)18-19(15)29(12)11-26-18;1-2-7-8-5-6-12-10(8)4-3-9(7)11;1-2/h2-3,8,11,13H,4-7,9-10H2,1H3;3-4H,2,5-6H2,1H3;1-2H3
InChIKeyYRHVTKLSCZXVLL-UHFFFAOYSA-N
XLogP6.86
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The IUPAC name of ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one (CID 155580144) is ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one.
What is the SMILES notation for ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The canonical SMILES for ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one is CC.CCc1c(F)ccc2c1CCO2.Cc1ncc2c3c(ncn13)C(=O)N(CC(F)(F)F)Cc1nc(C3CCOCC3)ccc1-2.
What is the InChIKey of ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The InChIKey is YRHVTKLSCZXVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2.C10H11FO.C2H6/c1-12-25-8-15-14-2-3-16(13-4-6-31-7-5-13)27-17(14)9-28(10-21(22,23)24)20(30)18-19(15)29(12)11-26-18;1-2-7-8-5-6-12-10(8)4-3-9(7)11;1-2/h2-3,8,11,13H,4-7,9-10H2,1H3;3-4H,2,5-6H2,1H3;1-2H3.
What are the key properties of ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one has a molecular weight of 627.68 g/mol, XLogP of 6.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-5-fluoro-2,3-dihydro-1-benzofuran;15-methyl-5-(oxan-4-yl)-9-(2,2,2-trifluoroethyl)-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one is sourced from PubChem (CID 155580144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).