[8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone

C29H23FN2OS — CID 142512158

IUPAC[8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3cc(-c4c[nH]c5ccc(C)cc45)sc3-c3ccc(F)cc32)cc1
InChIInChI=1S/C29H23FN2OS/c1-17-3-6-19(7-4-17)29(33)32-12-11-20-14-27(24-16-31-25-10-5-18(2)13-23(24)25)34-28(20)22-9-8-21(30)15-26(22)32/h3-10,13-16,31H,11-12H2,1-2H3
InChIKeyNWEMALXIDGYDGK-UHFFFAOYSA-N
MW466.58 g/mol
LogP7.52
Rot. Bonds2

About [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone

[8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone (PubChem CID 142512158) has the molecular formula C29H23FN2OS and a molecular weight of 466.58 g/mol. Its IUPAC name is [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
PubChem CID142512158
Molecular FormulaC29H23FN2OS
Molecular Weight466.58 g/mol
Exact Mass466.15
IUPAC Name[8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3cc(-c4c[nH]c5ccc(C)cc45)sc3-c3ccc(F)cc32)cc1
InChIInChI=1S/C29H23FN2OS/c1-17-3-6-19(7-4-17)29(33)32-12-11-20-14-27(24-16-31-25-10-5-18(2)13-23(24)25)34-28(20)22-9-8-21(30)15-26(22)32/h3-10,13-16,31H,11-12H2,1-2H3
InChIKeyNWEMALXIDGYDGK-UHFFFAOYSA-N
XLogP7.52
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone?
The IUPAC name of [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone (CID 142512158) is [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3cc(-c4c[nH]c5ccc(C)cc45)sc3-c3ccc(F)cc32)cc1.
What is the InChIKey of [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone?
The InChIKey is NWEMALXIDGYDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN2OS/c1-17-3-6-19(7-4-17)29(33)32-12-11-20-14-27(24-16-31-25-10-5-18(2)13-23(24)25)34-28(20)22-9-8-21(30)15-26(22)32/h3-10,13-16,31H,11-12H2,1-2H3.
What are the key properties of [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone?
[8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone has a molecular weight of 466.58 g/mol, XLogP of 7.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-2-(5-methyl-1H-indol-3-yl)-4,5-dihydrothieno[3,2-d][1]benzazepin-6-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 142512158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).