N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide

C23H20F2N2O5 — CID 11583049

IUPACN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)cc2o1
InChIInChI=1S/C23H20F2N2O5/c24-16-8-15-18(28)10-22(32-20(15)9-17(16)25)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
InChIKeyKWGHMJGFVYVORH-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.19
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide (PubChem CID 11583049) has the molecular formula C23H20F2N2O5 and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide
PubChem CID11583049
Molecular FormulaC23H20F2N2O5
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)cc2o1
InChIInChI=1S/C23H20F2N2O5/c24-16-8-15-18(28)10-22(32-20(15)9-17(16)25)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
InChIKeyKWGHMJGFVYVORH-UHFFFAOYSA-N
XLogP3.19
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-4-oxochromene-2-carboxamide
CID 11464405
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-hydroxy-4-oxochromene-2-carboxamide
CID 11974129
N-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide
CID 11648203
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-8-chloro-7-methoxy-4-oxochromene-2-carboxamide
CID 11598014
7-fluoro-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-4-oxochromene-2-carboxamide
CID 11509431
7-fluoro-4-oxo-N-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]chromene-2-carboxamide
CID 11583193
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-fluoro-1,4-dioxonaphthalene-2-carboxamide
CID 59533867
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-7-methoxy-4-oxochromene-2-carboxamide
CID 11633561
7-fluoro-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-oxochromene-2-carboxamide
CID 11973799
7-methoxy-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-4-oxochromene-2-carboxamide
CID 11676170
7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-4-oxochromene-2-carboxamide
CID 11464897
N-[(3R)-1-benzylpyrrolidin-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 39966113

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide (CID 11583049) is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide is O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)cc2o1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide?
The InChIKey is KWGHMJGFVYVORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O5/c24-16-8-15-18(28)10-22(32-20(15)9-17(16)25)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide?
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide has a molecular weight of 442.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 11583049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).