1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea

C16H14BrFN4O2 — CID 167747341

IUPAC1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea
SMILESO=C(Nc1cncc(F)c1Br)NC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H14BrFN4O2/c17-14-10(18)7-19-8-13(14)22-16(24)21-12-6-5-9-3-1-2-4-11(9)20-15(12)23/h1-4,7-8,12H,5-6H2,(H,20,23)(H2,21,22,24)
InChIKeySKVQTRXPLSPBTQ-UHFFFAOYSA-N
MW393.22 g/mol
LogP3.06
Rot. Bonds2

About 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea

1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea (PubChem CID 167747341) has the molecular formula C16H14BrFN4O2 and a molecular weight of 393.22 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea
PubChem CID167747341
Molecular FormulaC16H14BrFN4O2
Molecular Weight393.22 g/mol
Exact Mass392.03
IUPAC Name1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea
SMILESO=C(Nc1cncc(F)c1Br)NC1CCc2ccccc2NC1=O
InChIInChI=1S/C16H14BrFN4O2/c17-14-10(18)7-19-8-13(14)22-16(24)21-12-6-5-9-3-1-2-4-11(9)20-15(12)23/h1-4,7-8,12H,5-6H2,(H,20,23)(H2,21,22,24)
InChIKeySKVQTRXPLSPBTQ-UHFFFAOYSA-N
XLogP3.06
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea?
The IUPAC name of 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea (CID 167747341) is 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea.
What is the SMILES notation for 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea?
The canonical SMILES for 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea is O=C(Nc1cncc(F)c1Br)NC1CCc2ccccc2NC1=O.
What is the InChIKey of 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea?
The InChIKey is SKVQTRXPLSPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4O2/c17-14-10(18)7-19-8-13(14)22-16(24)21-12-6-5-9-3-1-2-4-11(9)20-15(12)23/h1-4,7-8,12H,5-6H2,(H,20,23)(H2,21,22,24).
What are the key properties of 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea?
1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea has a molecular weight of 393.22 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-3-pyridinyl)-3-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)urea is sourced from PubChem (CID 167747341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).