2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C27H23ClF6N2O4 — CID 73301268

IUPAC2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCOc1cccc(OC2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)Cc3ccc(Cl)nc3)C2)c1
InChIInChI=1S/C27H23ClF6N2O4/c1-39-19-3-2-4-20(13-19)40-21-8-6-17-12-18(25(38,26(29,30)31)27(32,33)34)7-9-22(17)36(15-21)24(37)11-16-5-10-23(28)35-14-16/h2-5,7,9-10,12-14,21,38H,6,8,11,15H2,1H3
InChIKeyUBGHXFSNVLMFLG-UHFFFAOYSA-N
MW588.93 g/mol
LogP6.03
Rot. Bonds6

About 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 73301268) has the molecular formula C27H23ClF6N2O4 and a molecular weight of 588.93 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
PubChem CID73301268
Molecular FormulaC27H23ClF6N2O4
Molecular Weight588.93 g/mol
Exact Mass588.13
IUPAC Name2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCOc1cccc(OC2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)Cc3ccc(Cl)nc3)C2)c1
InChIInChI=1S/C27H23ClF6N2O4/c1-39-19-3-2-4-20(13-19)40-21-8-6-17-12-18(25(38,26(29,30)31)27(32,33)34)7-9-22(17)36(15-21)24(37)11-16-5-10-23(28)35-14-16/h2-5,7,9-10,12-14,21,38H,6,8,11,15H2,1H3
InChIKeyUBGHXFSNVLMFLG-UHFFFAOYSA-N
XLogP6.03
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 73301268) is 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is COc1cccc(OC2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)Cc3ccc(Cl)nc3)C2)c1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The InChIKey is UBGHXFSNVLMFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF6N2O4/c1-39-19-3-2-4-20(13-19)40-21-8-6-17-12-18(25(38,26(29,30)31)27(32,33)34)7-9-22(17)36(15-21)24(37)11-16-5-10-23(28)35-14-16/h2-5,7,9-10,12-14,21,38H,6,8,11,15H2,1H3.
What are the key properties of 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 588.93 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 73301268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).