1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea

C23H20FN3O2 — CID 87136395

IUPAC1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea
SMILESO=C(Nc1cccc(F)c1)NC1C=C(c2ccccc2)c2ccccc2C[NH+]1[O-]
InChIInChI=1S/C23H20FN3O2/c24-18-10-6-11-19(13-18)25-23(28)26-22-14-21(16-7-2-1-3-8-16)20-12-5-4-9-17(20)15-27(22)29/h1-14,22,27H,15H2,(H2,25,26,28)
InChIKeyUMTDEDXBTUQYJY-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.30
Rot. Bonds3

About 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea

1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea (PubChem CID 87136395) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea
PubChem CID87136395
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC Name1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea
SMILESO=C(Nc1cccc(F)c1)NC1C=C(c2ccccc2)c2ccccc2C[NH+]1[O-]
InChIInChI=1S/C23H20FN3O2/c24-18-10-6-11-19(13-18)25-23(28)26-22-14-21(16-7-2-1-3-8-16)20-12-5-4-9-17(20)15-27(22)29/h1-14,22,27H,15H2,(H2,25,26,28)
InChIKeyUMTDEDXBTUQYJY-UHFFFAOYSA-N
XLogP3.30
TPSA68.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea?
The IUPAC name of 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea (CID 87136395) is 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea is O=C(Nc1cccc(F)c1)NC1C=C(c2ccccc2)c2ccccc2C[NH+]1[O-].
What is the InChIKey of 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea?
The InChIKey is UMTDEDXBTUQYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c24-18-10-6-11-19(13-18)25-23(28)26-22-14-21(16-7-2-1-3-8-16)20-12-5-4-9-17(20)15-27(22)29/h1-14,22,27H,15H2,(H2,25,26,28).
What are the key properties of 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea?
1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea has a molecular weight of 389.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(2-oxido-5-phenyl-2,3-dihydro-1H-2-benzazepin-2-ium-3-yl)urea is sourced from PubChem (CID 87136395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).