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

C35H41F2NO4 — CID 126716370

IUPAC(2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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(Cc2cccc(F)c2)CC3)cc(F)c2c1CCCO2
InChIInChI=1S/C35H41F2NO4/c1-20-27-11-8-16-41-32(27)29(37)18-28(20)30-21(2)25-12-14-38(19-23-9-7-10-24(36)17-23)15-13-26(25)22(3)31(30)33(34(39)40)42-35(4,5)6/h7,9-10,17-18,33H,8,11-16,19H2,1-6H3,(H,39,40)/t33-/m0/s1
InChIKeyHVONSCPGODWNBZ-XIFFEERXSA-N
MW577.71 g/mol
LogP7.42
Rot. Bonds6

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

(2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126716370) has the molecular formula C35H41F2NO4 and a molecular weight of 577.71 g/mol. Its IUPAC name is (2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126716370
Molecular FormulaC35H41F2NO4
Molecular Weight577.71 g/mol
Exact Mass577.30
IUPAC Name(2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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(Cc2cccc(F)c2)CC3)cc(F)c2c1CCCO2
InChIInChI=1S/C35H41F2NO4/c1-20-27-11-8-16-41-32(27)29(37)18-28(20)30-21(2)25-12-14-38(19-23-9-7-10-24(36)17-23)15-13-26(25)22(3)31(30)33(34(39)40)42-35(4,5)6/h7,9-10,17-18,33H,8,11-16,19H2,1-6H3,(H,39,40)/t33-/m0/s1
InChIKeyHVONSCPGODWNBZ-XIFFEERXSA-N
XLogP7.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126716370) is (2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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(Cc2cccc(F)c2)CC3)cc(F)c2c1CCCO2.
What is the InChIKey of (2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is HVONSCPGODWNBZ-XIFFEERXSA-N. The full InChI is InChI=1S/C35H41F2NO4/c1-20-27-11-8-16-41-32(27)29(37)18-28(20)30-21(2)25-12-14-38(19-23-9-7-10-24(36)17-23)15-13-26(25)22(3)31(30)33(34(39)40)42-35(4,5)6/h7,9-10,17-18,33H,8,11-16,19H2,1-6H3,(H,39,40)/t33-/m0/s1.
What are the key properties of (2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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 577.71 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-[(3-fluorophenyl)methyl]-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 126716370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).