(2S)-2-[3-cyclohexyl-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

C34H46FNO4 — CID 126716321

IUPAC(2S)-2-[3-cyclohexyl-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(C2CCCCC2)CC3)cc(F)c2c1CCCO2
InChIInChI=1S/C34H46FNO4/c1-20-26-13-10-18-39-31(26)28(35)19-27(20)29-21(2)24-14-16-36(23-11-8-7-9-12-23)17-15-25(24)22(3)30(29)32(33(37)38)40-34(4,5)6/h19,23,32H,7-18H2,1-6H3,(H,37,38)/t32-/m0/s1
InChIKeyMGZZBHBYCWHKEB-YTTGMZPUSA-N
MW551.74 g/mol
LogP7.42
Rot. Bonds5

About (2S)-2-[3-cyclohexyl-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-cyclohexyl-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 126716321) has the molecular formula C34H46FNO4 and a molecular weight of 551.74 g/mol. Its IUPAC name is (2S)-2-[3-cyclohexyl-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-cyclohexyl-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 CID126716321
Molecular FormulaC34H46FNO4
Molecular Weight551.74 g/mol
Exact Mass551.34
IUPAC Name(2S)-2-[3-cyclohexyl-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(C2CCCCC2)CC3)cc(F)c2c1CCCO2
InChIInChI=1S/C34H46FNO4/c1-20-26-13-10-18-39-31(26)28(35)19-27(20)29-21(2)24-14-16-36(23-11-8-7-9-12-23)17-15-25(24)22(3)30(29)32(33(37)38)40-34(4,5)6/h19,23,32H,7-18H2,1-6H3,(H,37,38)/t32-/m0/s1
InChIKeyMGZZBHBYCWHKEB-YTTGMZPUSA-N
XLogP7.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.74
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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 126716321) is (2S)-2-[3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C2CCCCC2)CC3)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[3-cyclohexyl-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 MGZZBHBYCWHKEB-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H46FNO4/c1-20-26-13-10-18-39-31(26)28(35)19-27(20)29-21(2)24-14-16-36(23-11-8-7-9-12-23)17-15-25(24)22(3)30(29)32(33(37)38)40-34(4,5)6/h19,23,32H,7-18H2,1-6H3,(H,37,38)/t32-/m0/s1.
What are the key properties of (2S)-2-[3-cyclohexyl-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-cyclohexyl-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 551.74 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-cyclohexyl-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 126716321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).