(2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H50FNO4 — CID 126716316

IUPAC(2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(CCC2CCCCC2)CC3)cc(F)c2c1CCCO2
InChIInChI=1S/C36H50FNO4/c1-22-28-13-10-20-41-33(28)30(37)21-29(22)31-23(2)26-15-18-38(17-14-25-11-8-7-9-12-25)19-16-27(26)24(3)32(31)34(35(39)40)42-36(4,5)6/h21,25,34H,7-20H2,1-6H3,(H,39,40)/t34-/m0/s1
InChIKeyRGQZIHRPYNSRAK-UMSFTDKQSA-N
MW579.80 g/mol
LogP8.05
Rot. Bonds7

About (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126716316) has the molecular formula C36H50FNO4 and a molecular weight of 579.80 g/mol. Its IUPAC name is (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126716316
Molecular FormulaC36H50FNO4
Molecular Weight579.80 g/mol
Exact Mass579.37
IUPAC Name(2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(CCC2CCCCC2)CC3)cc(F)c2c1CCCO2
InChIInChI=1S/C36H50FNO4/c1-22-28-13-10-20-41-33(28)30(37)21-29(22)31-23(2)26-15-18-38(17-14-25-11-8-7-9-12-25)19-16-27(26)24(3)32(31)34(35(39)40)42-36(4,5)6/h21,25,34H,7-20H2,1-6H3,(H,39,40)/t34-/m0/s1
InChIKeyRGQZIHRPYNSRAK-UMSFTDKQSA-N
XLogP8.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126716316) is (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)CCN(CCC2CCCCC2)CC3)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RGQZIHRPYNSRAK-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H50FNO4/c1-22-28-13-10-20-41-33(28)30(37)21-29(22)31-23(2)26-15-18-38(17-14-25-11-8-7-9-12-25)19-16-27(26)24(3)32(31)34(35(39)40)42-36(4,5)6/h21,25,34H,7-20H2,1-6H3,(H,39,40)/t34-/m0/s1.
What are the key properties of (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 579.80 g/mol, XLogP of 8.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-cyclohexylethyl)-8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126716316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).