N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

C26H29FN4O6 — CID 15949499

IUPACN-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc4c(c3F)OCCN(C)C4=O)cc(O[C@@H](C)COC)c2)n1
InChIInChI=1S/C26H29FN4O6/c1-5-31-9-8-22(29-31)28-25(32)17-12-18(36-16(2)15-34-4)14-19(13-17)37-21-7-6-20-24(23(21)27)35-11-10-30(3)26(20)33/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,28,29,32)/t16-/m0/s1
InChIKeyYVXXXBAKMIRUMK-INIZCTEOSA-N
MW512.54 g/mol
LogP3.96
Rot. Bonds9

About N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (PubChem CID 15949499) has the molecular formula C26H29FN4O6 and a molecular weight of 512.54 g/mol. Its IUPAC name is N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
PubChem CID15949499
Molecular FormulaC26H29FN4O6
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC NameN-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc4c(c3F)OCCN(C)C4=O)cc(O[C@@H](C)COC)c2)n1
InChIInChI=1S/C26H29FN4O6/c1-5-31-9-8-22(29-31)28-25(32)17-12-18(36-16(2)15-34-4)14-19(13-17)37-21-7-6-20-24(23(21)27)35-11-10-30(3)26(20)33/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,28,29,32)/t16-/m0/s1
InChIKeyYVXXXBAKMIRUMK-INIZCTEOSA-N
XLogP3.96
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The IUPAC name of N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (CID 15949499) is N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.
What is the SMILES notation for N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The canonical SMILES for N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is CCn1ccc(NC(=O)c2cc(Oc3ccc4c(c3F)OCCN(C)C4=O)cc(O[C@@H](C)COC)c2)n1.
What is the InChIKey of N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The InChIKey is YVXXXBAKMIRUMK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29FN4O6/c1-5-31-9-8-22(29-31)28-25(32)17-12-18(36-16(2)15-34-4)14-19(13-17)37-21-7-6-20-24(23(21)27)35-11-10-30(3)26(20)33/h6-9,12-14,16H,5,10-11,15H2,1-4H3,(H,28,29,32)/t16-/m0/s1.
What are the key properties of N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide has a molecular weight of 512.54 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-3-yl)-3-[(9-fluoro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 15949499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).