(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one

C30H29F6NO3 — CID 58857202

IUPAC(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc(C)c(O[C@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)c1
InChIInChI=1S/C30H29F6NO3/c1-18-9-10-19(2)26(15-18)40-24-13-11-22-16-23(28(39,29(31,32)33)30(34,35)36)12-14-25(22)37(17-24)27(38)20(3)21-7-5-4-6-8-21/h4-10,12,14-16,20,24,39H,11,13,17H2,1-3H3/t20-,24-/m0/s1
InChIKeyRLCZCUFWQGNXNO-RDPSFJRHSA-N
MW565.55 g/mol
LogP7.15
Rot. Bonds5

About (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one

(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (PubChem CID 58857202) has the molecular formula C30H29F6NO3 and a molecular weight of 565.55 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
PubChem CID58857202
Molecular FormulaC30H29F6NO3
Molecular Weight565.55 g/mol
Exact Mass565.21
IUPAC Name(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
SMILESCc1ccc(C)c(O[C@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)c1
InChIInChI=1S/C30H29F6NO3/c1-18-9-10-19(2)26(15-18)40-24-13-11-22-16-23(28(39,29(31,32)33)30(34,35)36)12-14-25(22)37(17-24)27(38)20(3)21-7-5-4-6-8-21/h4-10,12,14-16,20,24,39H,11,13,17H2,1-3H3/t20-,24-/m0/s1
InChIKeyRLCZCUFWQGNXNO-RDPSFJRHSA-N
XLogP7.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (CID 58857202) is (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is Cc1ccc(C)c(O[C@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)c1.
What is the InChIKey of (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The InChIKey is RLCZCUFWQGNXNO-RDPSFJRHSA-N. The full InChI is InChI=1S/C30H29F6NO3/c1-18-9-10-19(2)26(15-18)40-24-13-11-22-16-23(28(39,29(31,32)33)30(34,35)36)12-14-25(22)37(17-24)27(38)20(3)21-7-5-4-6-8-21/h4-10,12,14-16,20,24,39H,11,13,17H2,1-3H3/t20-,24-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one has a molecular weight of 565.55 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 58857202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).