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

C23H20ClFN2O5 — CID 11775505

IUPACN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(Cl)cc2o1
InChIInChI=1S/C23H20ClFN2O5/c24-16-9-20-15(8-17(16)25)18(28)10-22(32-20)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)
InChIKeyPGRNXALRNBGGDQ-UHFFFAOYSA-N
MW458.87 g/mol
LogP3.71
Rot. Bonds4

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

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide (PubChem CID 11775505) has the molecular formula C23H20ClFN2O5 and a molecular weight of 458.87 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide
PubChem CID11775505
Molecular FormulaC23H20ClFN2O5
Molecular Weight458.87 g/mol
Exact Mass458.10
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(Cl)cc2o1
InChIInChI=1S/C23H20ClFN2O5/c24-16-9-20-15(8-17(16)25)18(28)10-22(32-20)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)
InChIKeyPGRNXALRNBGGDQ-UHFFFAOYSA-N
XLogP3.71
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl)-7-fluoro-4-oxo-4H-chromene-2-carboxamide
CID 11539096
N-(1-(6,7-dihydro-5H-indeno[5,6-d][1,3]dioxol-5-yl)piperidin-4-yl)-6-fluoro-4-oxo-4H-chromene-2-carboxamide
CID 16721015
1-(3,4-Dimethoxyphenyl)-2-[3-(dimethylamino)propyl]-7-chlorochromeno[2,3-c]3-p yrroline-3,9-dione
CID 4705986
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-3-methyl-4-oxo-4H-chromene-2-carboxamide
CID 11201867
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-4-oxo-4H-chromene-2-carboxamide
CID 11259253
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-methoxy-4-oxo-4H-chromene-2-carboxamide
CID 11328029
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-(difluoromethoxy)-4-oxo-4H-chromene-2-carboxamide
CID 11374857
MCHr1 antagonist 2
CID 11464405
N-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-7-fluoro-4-oxo-4H-chromene-2-carboxamide
CID 11510887
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-chloro-4-oxo-4H-chromene-2-carboxamide
CID 11546687
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-bromo-4-oxo-4H-chromene-2-carboxamide
CID 11569300
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6,7-difluoro-4-oxo-4H-chromene-2-carboxamide
CID 11583049

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide (CID 11775505) is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide is O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(Cl)cc2o1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide?
The InChIKey is PGRNXALRNBGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5/c24-16-9-20-15(8-17(16)25)18(28)10-22(32-20)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]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide?
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide has a molecular weight of 458.87 g/mol, XLogP of 3.71, 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]-7-chloro-6-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 11775505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).