N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

C28H27FN4O2 — CID 45213618

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESO=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)NCc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C28H27FN4O2/c29-24-12-10-21(11-13-24)28-23(17-31-32-28)16-30-27(34)14-15-33-18-22-8-4-5-9-25(22)35-26(19-33)20-6-2-1-3-7-20/h1-13,17,26H,14-16,18-19H2,(H,30,34)(H,31,32)
InChIKeyUDCKGGPQIWWGEL-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.86
Rot. Bonds7

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (PubChem CID 45213618) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
PubChem CID45213618
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
SMILESO=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)NCc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C28H27FN4O2/c29-24-12-10-21(11-13-24)28-23(17-31-32-28)16-30-27(34)14-15-33-18-22-8-4-5-9-25(22)35-26(19-33)20-6-2-1-3-7-20/h1-13,17,26H,14-16,18-19H2,(H,30,34)(H,31,32)
InChIKeyUDCKGGPQIWWGEL-UHFFFAOYSA-N
XLogP4.86
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide (CID 45213618) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is O=C(CCN1Cc2ccccc2OC(c2ccccc2)C1)NCc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
The InChIKey is UDCKGGPQIWWGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2/c29-24-12-10-21(11-13-24)28-23(17-31-32-28)16-30-27(34)14-15-33-18-22-8-4-5-9-25(22)35-26(19-33)20-6-2-1-3-7-20/h1-13,17,26H,14-16,18-19H2,(H,30,34)(H,31,32).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide has a molecular weight of 470.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide is sourced from PubChem (CID 45213618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).