3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide

C23H24FN3O5S — CID 143336263

IUPAC3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2cc3c(cc2F)SCCCO3)cc(C(=O)Nc2ccn[nH]2)c1
InChIInChI=1S/C23H24FN3O5S/c1-14(13-29-2)31-16-8-15(23(28)26-22-4-5-25-27-22)9-17(10-16)32-19-12-20-21(11-18(19)24)33-7-3-6-30-20/h4-5,8-12,14H,3,6-7,13H2,1-2H3,(H2,25,26,27,28)
InChIKeyVMVGPLALZPSELT-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.88
Rot. Bonds8

About 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide

3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 143336263) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide
PubChem CID143336263
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide
SMILESCOCC(C)Oc1cc(Oc2cc3c(cc2F)SCCCO3)cc(C(=O)Nc2ccn[nH]2)c1
InChIInChI=1S/C23H24FN3O5S/c1-14(13-29-2)31-16-8-15(23(28)26-22-4-5-25-27-22)9-17(10-16)32-19-12-20-21(11-18(19)24)33-7-3-6-30-20/h4-5,8-12,14H,3,6-7,13H2,1-2H3,(H2,25,26,27,28)
InChIKeyVMVGPLALZPSELT-UHFFFAOYSA-N
XLogP4.88
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide with MolForge

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Related Compounds

3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-N-(1H-pyrazol-5-yl)benzamide
CID 15949953
2-(4-fluorophenoxy)-6-[(2R)-1-methoxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)pyridine-4-carboxamide
CID 67489767
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 11662060
N-[(Z)-1,3-diaminoprop-2-enylidene]-3-(3,4-dihydro-2H-1,5-benzoxathiepin-8-yloxy)-5-(1-methoxypropan-2-yloxy)benzamide
CID 143336318
5-[3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-(1H-pyrazol-5-ylcarbamoyl)phenoxy]-N,N-dimethylpyrazine-2-carboxamide
CID 25096503
2-[4-(azetidine-1-carbonyl)phenoxy]-6-[(2R)-1-methoxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)pyridine-4-carboxamide
CID 67765354
3-chloro-4-[3-(1-methoxypropan-2-yloxy)-5-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 143092244
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide
CID 66921241
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
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 87349177
N-[4-(diethoxyphosphorylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3,5-bis[[(2S)-1-methoxypropan-2-yl]oxy]benzamide
CID 88941827
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)benzamide
CID 145120684

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide (CID 143336263) is 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide is COCC(C)Oc1cc(Oc2cc3c(cc2F)SCCCO3)cc(C(=O)Nc2ccn[nH]2)c1.
What is the InChIKey of 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is VMVGPLALZPSELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-14(13-29-2)31-16-8-15(23(28)26-22-4-5-25-27-22)9-17(10-16)32-19-12-20-21(11-18(19)24)33-7-3-6-30-20/h4-5,8-12,14H,3,6-7,13H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide?
3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 473.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoro-3,4-dihydro-2H-1,5-benzoxathiepin-8-yl)oxy]-5-(1-methoxypropan-2-yloxy)-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 143336263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).