(Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid

C57H61F5N6O5 — CID 142225033

IUPAC(Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid
SMILESCC.CC(=O)/C=C(/Nc1ccccc1)N(c1cc(C)nc(C2CCCC2)c1)C1C=C/C=C\C=C/C1.CCOc1nc(C)cc2c1CC(=O)C=C(Nc1cccc(F)c1)N2c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O.C24H21F2N3O2.C2HF3O2.C2H6/c1-22-19-27(21-28(30-22)24-13-11-12-14-24)32(26-17-9-4-3-5-10-18-26)29(20-23(2)33)31-25-15-7-6-8-16-25;1-3-31-24-21-13-20(30)14-23(28-18-8-4-6-16(25)11-18)29(22(21)10-15(2)27-24)19-9-5-7-17(26)12-19;3-2(4,5)1(6)7;1-2/h3-10,15-17,19-21,24,26,31H,11-14,18H2,1-2H3;4-12,14,28H,3,13H2,1-2H3;(H,6,7);1-2H3/b4-3-,10-5-,17-9?,29-20-;;;
InChIKeyKPRIVKCOPZYOJI-ZGXQYQLSSA-N
MW1005.14 g/mol
LogP13.78
Rot. Bonds12

About (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid

(Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 142225033) has the molecular formula C57H61F5N6O5 and a molecular weight of 1005.14 g/mol. Its IUPAC name is (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID142225033
Molecular FormulaC57H61F5N6O5
Molecular Weight1005.14 g/mol
Exact Mass1004.46
IUPAC Name(Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid
SMILESCC.CC(=O)/C=C(/Nc1ccccc1)N(c1cc(C)nc(C2CCCC2)c1)C1C=C/C=C\C=C/C1.CCOc1nc(C)cc2c1CC(=O)C=C(Nc1cccc(F)c1)N2c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N3O.C24H21F2N3O2.C2HF3O2.C2H6/c1-22-19-27(21-28(30-22)24-13-11-12-14-24)32(26-17-9-4-3-5-10-18-26)29(20-23(2)33)31-25-15-7-6-8-16-25;1-3-31-24-21-13-20(30)14-23(28-18-8-4-6-16(25)11-18)29(22(21)10-15(2)27-24)19-9-5-7-17(26)12-19;3-2(4,5)1(6)7;1-2/h3-10,15-17,19-21,24,26,31H,11-14,18H2,1-2H3;4-12,14,28H,3,13H2,1-2H3;(H,6,7);1-2H3/b4-3-,10-5-,17-9?,29-20-;;;
InChIKeyKPRIVKCOPZYOJI-ZGXQYQLSSA-N
XLogP13.78
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.14
LogP ≤ 513.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-anilino-6-cyclopentyl-8-ethyl-1-phenyl-5H-pyrido[4,3-b]azepin-4-one;ethane;5-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one;2,2,2-trifluoroacetic acid
CID 142225365
6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one
CID 142225034

Frequently Asked Questions

What is the IUPAC name of (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid (CID 142225033) is (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid is CC.CC(=O)/C=C(/Nc1ccccc1)N(c1cc(C)nc(C2CCCC2)c1)C1C=C/C=C\C=C/C1.CCOc1nc(C)cc2c1CC(=O)C=C(Nc1cccc(F)c1)N2c1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is KPRIVKCOPZYOJI-ZGXQYQLSSA-N. The full InChI is InChI=1S/C29H33N3O.C24H21F2N3O2.C2HF3O2.C2H6/c1-22-19-27(21-28(30-22)24-13-11-12-14-24)32(26-17-9-4-3-5-10-18-26)29(20-23(2)33)31-25-15-7-6-8-16-25;1-3-31-24-21-13-20(30)14-23(28-18-8-4-6-16(25)11-18)29(22(21)10-15(2)27-24)19-9-5-7-17(26)12-19;3-2(4,5)1(6)7;1-2/h3-10,15-17,19-21,24,26,31H,11-14,18H2,1-2H3;4-12,14,28H,3,13H2,1-2H3;(H,6,7);1-2H3/b4-3-,10-5-,17-9?,29-20-;;;.
What are the key properties of (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid?
(Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 1005.14 g/mol, XLogP of 13.78, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-anilino-4-[[(4Z,6Z)-cycloocta-2,4,6-trien-1-yl]-(2-cyclopentyl-6-methyl-4-pyridinyl)amino]but-3-en-2-one;ethane;6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142225033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).