N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C28H27FN2O5 — CID 1431950

IUPACN-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(O)c1
InChIInChI=1S/C28H27FN2O5/c29-20-11-8-18(9-12-20)26(27(33)30-21-4-1-2-5-21)31(22-6-3-7-23(32)17-22)28(34)19-10-13-24-25(16-19)36-15-14-35-24/h3,6-13,16-17,21,26,32H,1-2,4-5,14-15H2,(H,30,33)/t26-/m0/s1
InChIKeyRYRUHUTXEAKCGN-SANMLTNESA-N
MW490.53 g/mol
LogP4.75
Rot. Bonds6

About N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1431950) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1431950
Molecular FormulaC28H27FN2O5
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC NameN-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(O)c1
InChIInChI=1S/C28H27FN2O5/c29-20-11-8-18(9-12-20)26(27(33)30-21-4-1-2-5-21)31(22-6-3-7-23(32)17-22)28(34)19-10-13-24-25(16-19)36-15-14-35-24/h3,6-13,16-17,21,26,32H,1-2,4-5,14-15H2,(H,30,33)/t26-/m0/s1
InChIKeyRYRUHUTXEAKCGN-SANMLTNESA-N
XLogP4.75
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410833
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192620
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3195911
N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
CID 1439666
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410825
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192605
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-(2-thiophen-2-ylacetyl)amino]-2-(4-fluorophenyl)acetamide
CID 1167860
N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-ethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25409370
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410850
N-[(1R)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25410909
N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3192595
N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25411131

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1431950) is N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC1CCCC1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(O)c1.
What is the InChIKey of N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is RYRUHUTXEAKCGN-SANMLTNESA-N. The full InChI is InChI=1S/C28H27FN2O5/c29-20-11-8-18(9-12-20)26(27(33)30-21-4-1-2-5-21)31(22-6-3-7-23(32)17-22)28(34)19-10-13-24-25(16-19)36-15-14-35-24/h3,6-13,16-17,21,26,32H,1-2,4-5,14-15H2,(H,30,33)/t26-/m0/s1.
What are the key properties of N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1431950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).