3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one

C27H28F3N3O2 — CID 70365133

IUPAC3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one
SMILESCOc1ccc(C2=CCc3c(cccc3C(F)(F)F)N(CCNCCc3cccn3C)C2=O)cc1
InChIInChI=1S/C27H28F3N3O2/c1-32-17-4-5-20(32)14-15-31-16-18-33-25-7-3-6-24(27(28,29)30)23(25)13-12-22(26(33)34)19-8-10-21(35-2)11-9-19/h3-12,17,31H,13-16,18H2,1-2H3
InChIKeyGCDGOOKCRPRJKX-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.86
Rot. Bonds8

About 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one

3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one (PubChem CID 70365133) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one
PubChem CID70365133
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Name3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one
SMILESCOc1ccc(C2=CCc3c(cccc3C(F)(F)F)N(CCNCCc3cccn3C)C2=O)cc1
InChIInChI=1S/C27H28F3N3O2/c1-32-17-4-5-20(32)14-15-31-16-18-33-25-7-3-6-24(27(28,29)30)23(25)13-12-22(26(33)34)19-8-10-21(35-2)11-9-19/h3-12,17,31H,13-16,18H2,1-2H3
InChIKeyGCDGOOKCRPRJKX-UHFFFAOYSA-N
XLogP4.86
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one (CID 70365133) is 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one is COc1ccc(C2=CCc3c(cccc3C(F)(F)F)N(CCNCCc3cccn3C)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one?
The InChIKey is GCDGOOKCRPRJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-32-17-4-5-20(32)14-15-31-16-18-33-25-7-3-6-24(27(28,29)30)23(25)13-12-22(26(33)34)19-8-10-21(35-2)11-9-19/h3-12,17,31H,13-16,18H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one?
3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one has a molecular weight of 483.53 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one is sourced from PubChem (CID 70365133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).