2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile

C34H29F2N3O3 — CID 44441745

IUPAC2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile
SMILESC[C@]1(CC2=CC(=C(C=C2)F)CC[C@@H](NC(=O)C3=CC(=CC(=C3)C4=CC=CC=C4C#N)COC1=O)C5=CC=C(C=C5)F)N
InChIInChI=1S/C34H29F2N3O3/c1-34(38)18-21-6-12-30(36)24(14-21)9-13-31(23-7-10-28(35)11-8-23)39-32(40)27-16-22(20-42-33(34)41)15-26(17-27)29-5-3-2-4-25(29)19-37/h2-8,10-12,14-17,31H,9,13,18,20,38H2,1H3,(H,39,40)/t31-,34-/m1/s1
InChIKeyIJTWWZYQXGLRRX-QIKUIUABSA-N
MW565.60 g/mol
LogP5.60
Rot. Bonds2

About 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile

2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile (PubChem CID 44441745) has the molecular formula C34H29F2N3O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile.

Molecular Properties

Compound Name2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile
PubChem CID44441745
Molecular FormulaC34H29F2N3O3
Molecular Weight565.60 g/mol
Exact Mass565.22
IUPAC Name2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile
SMILESC[C@]1(CC2=CC(=C(C=C2)F)CC[C@@H](NC(=O)C3=CC(=CC(=C3)C4=CC=CC=C4C#N)COC1=O)C5=CC=C(C=C5)F)N
InChIInChI=1S/C34H29F2N3O3/c1-34(38)18-21-6-12-30(36)24(14-21)9-13-31(23-7-10-28(35)11-8-23)39-32(40)27-16-22(20-42-33(34)41)15-26(17-27)29-5-3-2-4-25(29)19-37/h2-8,10-12,14-17,31H,9,13,18,20,38H2,1H3,(H,39,40)/t31-,34-/m1/s1
InChIKeyIJTWWZYQXGLRRX-QIKUIUABSA-N
XLogP5.60
TPSA105.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity994

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile with MolForge

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Related Compounds

2-[(5R,14R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-19-yl]benzonitrile
CID 44441743
3-{2-Cyano-2-[2-(2,4-difluoro-benzoylamino)-3-m-tolyl-propionylamino]-ethoxymethyl}-benzoic acid
CID 10436731
N-{1-[(Benzyloxymethyl-cyano-methyl)-carbamoyl]-2-m-tolyl-ethyl}-2,4-difluoro-benzamide
CID 10874453
2-[(5R,14R)-5-amino-9-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-19-yl]benzonitrile
CID 44441744
2-[(5R,14R)-5-amino-22-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-19-yl]benzonitrile
CID 44441746
2-[(5R,14R)-5-amino-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-19-yl]-6-fluorobenzonitrile
CID 44441747
2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]-6-fluorobenzonitrile
CID 44441748
[(5R,14R)-19-(2-cyanophenyl)-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-5-yl]azanium
CID 44629542
2-[1-[3-(Trifluoromethyl)phenyl]propan-2-ylamino]ethyl 4-[2-(3,3-diphenylpropanoylamino)ethyl]benzoate
CID 9830195
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[cyclohexyl(methyl)carbamoyl]-5-methylbenzoate
CID 9985888
[(2R,3S)-3-amino-1-[(3-butan-2-ylphenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 9986151
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-iodophenyl)cyclopropyl]amino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 9987256

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile?
The IUPAC name of 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile (CID 44441745) is 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile.
What is the SMILES notation for 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile?
The canonical SMILES for 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile is C[C@]1(CC2=CC(=C(C=C2)F)CC[C@@H](NC(=O)C3=CC(=CC(=C3)C4=CC=CC=C4C#N)COC1=O)C5=CC=C(C=C5)F)N.
What is the InChIKey of 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile?
The InChIKey is IJTWWZYQXGLRRX-QIKUIUABSA-N. The full InChI is InChI=1S/C34H29F2N3O3/c1-34(38)18-21-6-12-30(36)24(14-21)9-13-31(23-7-10-28(35)11-8-23)39-32(40)27-16-22(20-42-33(34)41)15-26(17-27)29-5-3-2-4-25(29)19-37/h2-8,10-12,14-17,31H,9,13,18,20,38H2,1H3,(H,39,40)/t31-,34-/m1/s1.
What are the key properties of 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile?
2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile has a molecular weight of 565.60 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,14R)-5-amino-10-fluoro-14-(4-fluorophenyl)-5-methyl-4,16-dioxo-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7(22),8,10,17(21),18-hexaen-19-yl]benzonitrile is sourced from PubChem (CID 44441745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).