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

C55H55F5N6O5 — CID 142225365

IUPAC2-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
SMILESCC.CCOc1nc(C)cc2c1c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1.CCc1cc2c(c(C3CCCC3)n1)CC(=O)C=C(Nc1ccccc1)N2c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N3O.C23H19F2N3O2.C2HF3O2.C2H6/c1-2-21-17-26-25(28(30-21)20-11-9-10-12-20)18-24(32)19-27(29-22-13-5-3-6-14-22)31(26)23-15-7-4-8-16-23;1-3-30-23-22-19(10-14(2)26-23)28(18-9-5-7-16(25)12-18)21(13-20(22)29)27-17-8-4-6-15(24)11-17;3-2(4,5)1(6)7;1-2/h3-8,13-17,19-20,29H,2,9-12,18H2,1H3;4-13,27H,3H2,1-2H3;(H,6,7);1-2H3
InChIKeyXMIFVTWUMYZPFB-UHFFFAOYSA-N
MW975.07 g/mol
LogP13.29
Rot. Bonds10

About 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

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 (PubChem CID 142225365) has the molecular formula C55H55F5N6O5 and a molecular weight of 975.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID142225365
Molecular FormulaC55H55F5N6O5
Molecular Weight975.07 g/mol
Exact Mass974.42
IUPAC Name2-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
SMILESCC.CCOc1nc(C)cc2c1c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1.CCc1cc2c(c(C3CCCC3)n1)CC(=O)C=C(Nc1ccccc1)N2c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H29N3O.C23H19F2N3O2.C2HF3O2.C2H6/c1-2-21-17-26-25(28(30-21)20-11-9-10-12-20)18-24(32)19-27(29-22-13-5-3-6-14-22)31(26)23-15-7-4-8-16-23;1-3-30-23-22-19(10-14(2)26-23)28(18-9-5-7-16(25)12-18)21(13-20(22)29)27-17-8-4-6-15(24)11-17;3-2(4,5)1(6)7;1-2/h3-8,13-17,19-20,29H,2,9-12,18H2,1H3;4-13,27H,3H2,1-2H3;(H,6,7);1-2H3
InChIKeyXMIFVTWUMYZPFB-UHFFFAOYSA-N
XLogP13.29
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.07
LogP ≤ 513.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-(3-Fluoroanilino)-1-(3-fluorophenyl)-7-methyl-5-propan-2-yloxy-1,6-naphthyridin-4-one
CID 10112903
2-Anilino-7-methyl-1-phenyl-5-(2,2,2-trifluoroethoxy)-1,6-naphthyridin-4(1h)-one
CID 10113164
5-Ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
CID 10179554
2-Anilino-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one
CID 10201429
2-(4-Fluoroanilino)-1-(4-fluorophenyl)-7-methyl-5-propan-2-yloxy-1,6-naphthyridin-4-one
CID 10223955
5-Ethoxy-2-(2-fluoro-4-methylanilino)-1-(2-fluoro-4-methylphenyl)-7-methyl-1,6-naphthyridin-4-one
CID 20791033
5-Ethoxy-1-[(3-fluorophenyl)methyl]-2-[(3-fluorophenyl)methylamino]-7-methyl-1,6-naphthyridin-4-one
CID 20791036
5-Ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one
CID 20791045
5-Ethoxy-7-methyl-2-[3-(trifluoromethyl)anilino]-1-[3-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-one;7-methyl-2-(3-nitroanilino)-1-(3-nitrophenyl)-5-propoxy-1,6-naphthyridin-4-one
CID 142224670
(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
5-Ethoxy-2-[(3-fluorocyclohepta-1,3,6-trien-1-yl)amino]-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
CID 142225572
2-(Cyclohepta-1,3,6-trien-1-ylamino)-5-(2,2-difluoroethoxy)-7-methyl-1-phenyl-1,6-naphthyridin-4-one
CID 142225691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCOc1nc(C)cc2c1c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1.CCc1cc2c(c(C3CCCC3)n1)CC(=O)C=C(Nc1ccccc1)N2c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is XMIFVTWUMYZPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O.C23H19F2N3O2.C2HF3O2.C2H6/c1-2-21-17-26-25(28(30-21)20-11-9-10-12-20)18-24(32)19-27(29-22-13-5-3-6-14-22)31(26)23-15-7-4-8-16-23;1-3-30-23-22-19(10-14(2)26-23)28(18-9-5-7-16(25)12-18)21(13-20(22)29)27-17-8-4-6-15(24)11-17;3-2(4,5)1(6)7;1-2/h3-8,13-17,19-20,29H,2,9-12,18H2,1H3;4-13,27H,3H2,1-2H3;(H,6,7);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 975.07 g/mol, XLogP of 13.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142225365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).