1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea

C25H26F2N6O2 — CID 163999347

IUPAC1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cn[nH]c1C1=CCCc2cc(CN3CCOCC3)ccc2N1)Nc1c(F)cccc1F
InChIInChI=1S/C25H26F2N6O2/c26-18-4-2-5-19(27)23(18)31-25(34)30-22-14-28-32-24(22)21-6-1-3-17-13-16(7-8-20(17)29-21)15-33-9-11-35-12-10-33/h2,4-8,13-14,29H,1,3,9-12,15H2,(H,28,32)(H2,30,31,34)
InChIKeyUHOGGEZQRCLVEF-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.56
Rot. Bonds5

About 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea

1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea (PubChem CID 163999347) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea
PubChem CID163999347
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cn[nH]c1C1=CCCc2cc(CN3CCOCC3)ccc2N1)Nc1c(F)cccc1F
InChIInChI=1S/C25H26F2N6O2/c26-18-4-2-5-19(27)23(18)31-25(34)30-22-14-28-32-24(22)21-6-1-3-17-13-16(7-8-20(17)29-21)15-33-9-11-35-12-10-33/h2,4-8,13-14,29H,1,3,9-12,15H2,(H,28,32)(H2,30,31,34)
InChIKeyUHOGGEZQRCLVEF-UHFFFAOYSA-N
XLogP4.56
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea (CID 163999347) is 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea is O=C(Nc1cn[nH]c1C1=CCCc2cc(CN3CCOCC3)ccc2N1)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea?
The InChIKey is UHOGGEZQRCLVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c26-18-4-2-5-19(27)23(18)31-25(34)30-22-14-28-32-24(22)21-6-1-3-17-13-16(7-8-20(17)29-21)15-33-9-11-35-12-10-33/h2,4-8,13-14,29H,1,3,9-12,15H2,(H,28,32)(H2,30,31,34).
What are the key properties of 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea?
1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea has a molecular weight of 480.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[5-[7-(morpholin-4-ylmethyl)-4,5-dihydro-1H-1-benzazepin-2-yl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 163999347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).