3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide

C24H26FN3O3 — CID 86944259

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide
SMILESCc1c(C(C)NC(=O)CCc2ccc3c(c2)OCCCO3)cnn1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3/c1-16(21-15-26-28(17(21)2)20-8-6-19(25)7-9-20)27-24(29)11-5-18-4-10-22-23(14-18)31-13-3-12-30-22/h4,6-10,14-16H,3,5,11-13H2,1-2H3,(H,27,29)
InChIKeyCYFSGXPKNLBRLM-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.29
Rot. Bonds6

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide (PubChem CID 86944259) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide
PubChem CID86944259
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide
SMILESCc1c(C(C)NC(=O)CCc2ccc3c(c2)OCCCO3)cnn1-c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3/c1-16(21-15-26-28(17(21)2)20-8-6-19(25)7-9-20)27-24(29)11-5-18-4-10-22-23(14-18)31-13-3-12-30-22/h4,6-10,14-16H,3,5,11-13H2,1-2H3,(H,27,29)
InChIKeyCYFSGXPKNLBRLM-UHFFFAOYSA-N
XLogP4.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide (CID 86944259) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide is Cc1c(C(C)NC(=O)CCc2ccc3c(c2)OCCCO3)cnn1-c1ccc(F)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide?
The InChIKey is CYFSGXPKNLBRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-16(21-15-26-28(17(21)2)20-8-6-19(25)7-9-20)27-24(29)11-5-18-4-10-22-23(14-18)31-13-3-12-30-22/h4,6-10,14-16H,3,5,11-13H2,1-2H3,(H,27,29).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide has a molecular weight of 423.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]propanamide is sourced from PubChem (CID 86944259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).