2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone

C27H26F3NO3S — CID 58989536

IUPAC2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone
SMILESO=C(CO)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)s2)CC3)CC1
InChIInChI=1S/C27H26F3NO3S/c28-27(29,30)21-4-1-19(2-5-21)24-8-7-23(35-24)16-31-13-9-18-3-6-22(15-20(18)10-14-31)34-26(11-12-26)25(33)17-32/h1-8,15,32H,9-14,16-17H2
InChIKeyRNMBAEFAKAHQGW-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.51
Rot. Bonds7

About 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone

2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone (PubChem CID 58989536) has the molecular formula C27H26F3NO3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone
PubChem CID58989536
Molecular FormulaC27H26F3NO3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone
SMILESO=C(CO)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)s2)CC3)CC1
InChIInChI=1S/C27H26F3NO3S/c28-27(29,30)21-4-1-19(2-5-21)24-8-7-23(35-24)16-31-13-9-18-3-6-22(15-20(18)10-14-31)34-26(11-12-26)25(33)17-32/h1-8,15,32H,9-14,16-17H2
InChIKeyRNMBAEFAKAHQGW-UHFFFAOYSA-N
XLogP5.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone with MolForge

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Related Compounds

2-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 16752722
2-[[3-[[3-Methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585192
2-Methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585236
2-[[3-[[3-Methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585237
2-Methyl-2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585238
2-Methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585289
2-[[3-[[4-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585290
2-[[5-Methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585340
2-[[3-[1-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585342
2-[[3-[1-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585345
2-[[3-[[5-[4-(Trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585394
1-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropane-1-carboxylic acid
CID 23585447

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone?
The IUPAC name of 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone (CID 58989536) is 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone is O=C(CO)C1(Oc2ccc3c(c2)CCN(Cc2ccc(-c4ccc(C(F)(F)F)cc4)s2)CC3)CC1.
What is the InChIKey of 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone?
The InChIKey is RNMBAEFAKAHQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO3S/c28-27(29,30)21-4-1-19(2-5-21)24-8-7-23(35-24)16-31-13-9-18-3-6-22(15-20(18)10-14-31)34-26(11-12-26)25(33)17-32/h1-8,15,32H,9-14,16-17H2.
What are the key properties of 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone?
2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone has a molecular weight of 501.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[1-[[3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]cyclopropyl]ethanone is sourced from PubChem (CID 58989536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).