N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide

C24H21FN2O4 — CID 1251107

IUPACN-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide
SMILESO=C(CC[C@H]1COc2ccccc2O1)Nc1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H21FN2O4/c25-20-6-2-1-5-19(20)24(29)27-17-11-9-16(10-12-17)26-23(28)14-13-18-15-30-21-7-3-4-8-22(21)31-18/h1-12,18H,13-15H2,(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyAYDBGPFYVOHEEI-SFHVURJKSA-N
MW420.44 g/mol
LogP4.64
Rot. Bonds6

About N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide

N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide (PubChem CID 1251107) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide
PubChem CID1251107
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC NameN-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide
SMILESO=C(CC[C@H]1COc2ccccc2O1)Nc1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C24H21FN2O4/c25-20-6-2-1-5-19(20)24(29)27-17-11-9-16(10-12-17)26-23(28)14-13-18-15-30-21-7-3-4-8-22(21)31-18/h1-12,18H,13-15H2,(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyAYDBGPFYVOHEEI-SFHVURJKSA-N
XLogP4.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-4-ylpropanamide
CID 7392836
N-(4-acetamido-3-methylphenyl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
CID 27378887
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(4-bromophenyl)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide
CID 845205
2-chloro-N-[4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]benzamide
CID 2197223
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2-fluorobenzoyl)amino]-4-methylbenzamide
CID 55687960
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861641
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 70297166
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
N-[4-(1,3-dioxolan-2-yl)phenyl]-2-fluorobenzamide
CID 110732804
2-(2-aminoethoxy)-N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-fluorobenzamide
CID 126447738

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide (CID 1251107) is N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide is O=C(CC[C@H]1COc2ccccc2O1)Nc1ccc(NC(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide?
The InChIKey is AYDBGPFYVOHEEI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21FN2O4/c25-20-6-2-1-5-19(20)24(29)27-17-11-9-16(10-12-17)26-23(28)14-13-18-15-30-21-7-3-4-8-22(21)31-18/h1-12,18H,13-15H2,(H,26,28)(H,27,29)/t18-/m0/s1.
What are the key properties of N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide?
N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide has a molecular weight of 420.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]propanoylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 1251107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).