N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C27H27FN2O5 — CID 3188453

IUPACN-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccco1)N(C(=O)C1COc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O5/c28-18-12-14-20(15-13-18)30(27(32)24-17-34-21-9-4-5-10-22(21)35-24)25(23-11-6-16-33-23)26(31)29-19-7-2-1-3-8-19/h4-6,9-16,19,24-25H,1-3,7-8,17H2,(H,29,31)
InChIKeyAKMMJAJDGIWNNB-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.78
Rot. Bonds6

About N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3188453) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3188453
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC NameN-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccco1)N(C(=O)C1COc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C27H27FN2O5/c28-18-12-14-20(15-13-18)30(27(32)24-17-34-21-9-4-5-10-22(21)35-24)25(23-11-6-16-33-23)26(31)29-19-7-2-1-3-8-19/h4-6,9-16,19,24-25H,1-3,7-8,17H2,(H,29,31)
InChIKeyAKMMJAJDGIWNNB-UHFFFAOYSA-N
XLogP4.78
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174389
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174278
(3R)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174426
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174383
(3R)-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174203
(3S)-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174485
(3R)-N-(3-acetamidophenyl)-N-[(1S)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174182
(3S)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174455
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174424
N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3188462
(3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174447
(3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144322

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3188453) is N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(NC1CCCCC1)C(c1ccco1)N(C(=O)C1COc2ccccc2O1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AKMMJAJDGIWNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c28-18-12-14-20(15-13-18)30(27(32)24-17-34-21-9-4-5-10-22(21)35-24)25(23-11-6-16-33-23)26(31)29-19-7-2-1-3-8-19/h4-6,9-16,19,24-25H,1-3,7-8,17H2,(H,29,31).
What are the key properties of N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3188453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).