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

C29H27F6NO4 — CID 16660567

IUPAC(2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
SMILESCOc1ccc(O[C@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)cc1
InChIInChI=1S/C29H27F6NO4/c1-18(19-6-4-3-5-7-19)26(37)36-17-24(40-23-13-11-22(39-2)12-14-23)10-8-20-16-21(9-15-25(20)36)27(38,28(30,31)32)29(33,34)35/h3-7,9,11-16,18,24,38H,8,10,17H2,1-2H3/t18-,24-/m0/s1
InChIKeyBUAOMYWIAWKKTF-UUOWRZLLSA-N
MW567.53 g/mol
LogP6.54
Rot. Bonds6

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

(2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (PubChem CID 16660567) has the molecular formula C29H27F6NO4 and a molecular weight of 567.53 g/mol. Its IUPAC name is (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
PubChem CID16660567
Molecular FormulaC29H27F6NO4
Molecular Weight567.53 g/mol
Exact Mass567.18
IUPAC Name(2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
SMILESCOc1ccc(O[C@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)cc1
InChIInChI=1S/C29H27F6NO4/c1-18(19-6-4-3-5-7-19)26(37)36-17-24(40-23-13-11-22(39-2)12-14-23)10-8-20-16-21(9-15-25(20)36)27(38,28(30,31)32)29(33,34)35/h3-7,9,11-16,18,24,38H,8,10,17H2,1-2H3/t18-,24-/m0/s1
InChIKeyBUAOMYWIAWKKTF-UUOWRZLLSA-N
XLogP6.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-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)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (CID 16660567) is (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is COc1ccc(O[C@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)[C@@H](C)c3ccccc3)C2)cc1.
What is the InChIKey of (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The InChIKey is BUAOMYWIAWKKTF-UUOWRZLLSA-N. The full InChI is InChI=1S/C29H27F6NO4/c1-18(19-6-4-3-5-7-19)26(37)36-17-24(40-23-13-11-22(39-2)12-14-23)10-8-20-16-21(9-15-25(20)36)27(38,28(30,31)32)29(33,34)35/h3-7,9,11-16,18,24,38H,8,10,17H2,1-2H3/t18-,24-/m0/s1.
What are the key properties of (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
(2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one has a molecular weight of 567.53 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 16660567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).