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

C23H20ClFN2O5 — CID 11510887

IUPACN-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIInChI=1S/C23H20ClFN2O5/c24-17-9-21-20(30-12-31-21)7-13(17)11-27-5-3-15(4-6-27)26-23(29)22-10-18(28)16-2-1-14(25)8-19(16)32-22/h1-2,7-10,15H,3-6,11-12H2,(H,26,29)
InChIKeyMHZCWVOMNJUVMC-UHFFFAOYSA-N
MW458.87 g/mol
LogP3.71
Rot. Bonds4

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

N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide (PubChem CID 11510887) has the molecular formula C23H20ClFN2O5 and a molecular weight of 458.87 g/mol. Its IUPAC name is N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide
PubChem CID11510887
Molecular FormulaC23H20ClFN2O5
Molecular Weight458.87 g/mol
Exact Mass458.10
IUPAC NameN-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide
SMILESO=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIInChI=1S/C23H20ClFN2O5/c24-17-9-21-20(30-12-31-21)7-13(17)11-27-5-3-15(4-6-27)26-23(29)22-10-18(28)16-2-1-14(25)8-19(16)32-22/h1-2,7-10,15H,3-6,11-12H2,(H,26,29)
InChIKeyMHZCWVOMNJUVMC-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide?
The IUPAC name of N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide (CID 11510887) is N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide is O=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1.
What is the InChIKey of N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide?
The InChIKey is MHZCWVOMNJUVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5/c24-17-9-21-20(30-12-31-21)7-13(17)11-27-5-3-15(4-6-27)26-23(29)22-10-18(28)16-2-1-14(25)8-19(16)32-22/h1-2,7-10,15H,3-6,11-12H2,(H,26,29).
What are the key properties of N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide?
N-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-7-fluoro-4-oxochromene-2-carboxamide is sourced from PubChem (CID 11510887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).