1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H23ClF3N3O2 — CID 122188558

IUPAC1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H23ClF3N3O2/c26-19-9-8-18-7-6-17-4-1-2-5-22(17)32(23(18)16-19)15-3-14-30-24(33)31-20-10-12-21(13-11-20)34-25(27,28)29/h1-2,4-5,8-13,16H,3,6-7,14-15H2,(H2,30,31,33)
InChIKeyPAAXRPUVMXLUMY-UHFFFAOYSA-N
MW489.93 g/mol
LogP6.69
Rot. Bonds6

About 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 122188558) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID122188558
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H23ClF3N3O2/c26-19-9-8-18-7-6-17-4-1-2-5-22(17)32(23(18)16-19)15-3-14-30-24(33)31-20-10-12-21(13-11-20)34-25(27,28)29/h1-2,4-5,8-13,16H,3,6-7,14-15H2,(H2,30,31,33)
InChIKeyPAAXRPUVMXLUMY-UHFFFAOYSA-N
XLogP6.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 122188558) is 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PAAXRPUVMXLUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-19-9-8-18-7-6-17-4-1-2-5-22(17)32(23(18)16-19)15-3-14-30-24(33)31-20-10-12-21(13-11-20)34-25(27,28)29/h1-2,4-5,8-13,16H,3,6-7,14-15H2,(H2,30,31,33).
What are the key properties of 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 489.93 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 122188558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).