7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine

C47H39FN4O2 — CID 123615562

IUPAC7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine
SMILESCOC1=CC(C)C=Nc2ccc(-c3cccnc3-c3cccc(Cc4cc(-c5cccnc5-c5ccc(F)c(C)c5)cc5c4N=CCC=C5OC)c3)cc21
InChIInChI=1S/C47H39FN4O2/c1-29-21-44(54-4)39-26-32(15-17-42(39)52-28-29)37-11-6-18-49-45(37)33-10-5-9-31(23-33)24-36-25-35(27-40-43(53-3)13-8-20-51-47(36)40)38-12-7-19-50-46(38)34-14-16-41(48)30(2)22-34/h5-7,9-23,25-29H,8,24H2,1-4H3
InChIKeyAKPORYSEAVIQIC-UHFFFAOYSA-N
MW710.85 g/mol
LogP11.62
Rot. Bonds8

About 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine

7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine (PubChem CID 123615562) has the molecular formula C47H39FN4O2 and a molecular weight of 710.85 g/mol. Its IUPAC name is 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine.

Molecular Properties

Compound Name7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine
PubChem CID123615562
Molecular FormulaC47H39FN4O2
Molecular Weight710.85 g/mol
Exact Mass710.31
IUPAC Name7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine
SMILESCOC1=CC(C)C=Nc2ccc(-c3cccnc3-c3cccc(Cc4cc(-c5cccnc5-c5ccc(F)c(C)c5)cc5c4N=CCC=C5OC)c3)cc21
InChIInChI=1S/C47H39FN4O2/c1-29-21-44(54-4)39-26-32(15-17-42(39)52-28-29)37-11-6-18-49-45(37)33-10-5-9-31(23-33)24-36-25-35(27-40-43(53-3)13-8-20-51-47(36)40)38-12-7-19-50-46(38)34-14-16-41(48)30(2)22-34/h5-7,9-23,25-29H,8,24H2,1-4H3
InChIKeyAKPORYSEAVIQIC-UHFFFAOYSA-N
XLogP11.62
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine with MolForge

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Launch Full Analysis

Related Compounds

8-[[3-[Bis(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]quinoline
CID 44529537
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CID 134833888
2-(4-((Benzyloxy)methyl)-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908964
8-[[4-(2,4-Difluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-methylquinoline
CID 25167591
8-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxymethyl]-6-methylquinoline
CID 25167593
8-[1-[[4-(4-Fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-6-methylquinoline
CID 25167860
6-Cyclopropyl-8-[1-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]quinoline
CID 25168263
8-[1-[[4-(2,4-Difluorophenyl)-1-methylpiperidin-4-yl]methoxy]ethyl]-6-methylquinoline
CID 57548116
1-(3,5-Difluorophenyl)-3-(dimethylamino)-1-(2-methoxy-3-phenyl-6-pyridin-3-ylquinolin-8-yl)propan-1-ol
CID 58857471
6-[2-Ethyl-6-(4-fluorophenyl)-2,3-dihydropyridin-5-yl]-4-(6-methoxy-3-pyridinyl)quinoline
CID 71084212
6-[2-(4-Fluoro-3-methylphenyl)-3-pyridinyl]-4-methoxyquinoline
CID 90094621
4-Butyl-9,10-diethyl-14-fluoro-9-[2-(3-methoxy-1,3-diphenylprop-2-enoxy)ethyl]-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123223162

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine?
The IUPAC name of 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine (CID 123615562) is 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine.
What is the SMILES notation for 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine?
The canonical SMILES for 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine is COC1=CC(C)C=Nc2ccc(-c3cccnc3-c3cccc(Cc4cc(-c5cccnc5-c5ccc(F)c(C)c5)cc5c4N=CCC=C5OC)c3)cc21.
What is the InChIKey of 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine?
The InChIKey is AKPORYSEAVIQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39FN4O2/c1-29-21-44(54-4)39-26-32(15-17-42(39)52-28-29)37-11-6-18-49-45(37)33-10-5-9-31(23-33)24-36-25-35(27-40-43(53-3)13-8-20-51-47(36)40)38-12-7-19-50-46(38)34-14-16-41(48)30(2)22-34/h5-7,9-23,25-29H,8,24H2,1-4H3.
What are the key properties of 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine?
7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine has a molecular weight of 710.85 g/mol, XLogP of 11.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-5-methoxy-9-[[3-[3-(5-methoxy-3-methyl-3H-1-benzazepin-7-yl)-2-pyridinyl]phenyl]methyl]-3H-1-benzazepine is sourced from PubChem (CID 123615562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).