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

C24H23FN2O6 — CID 11683903

IUPACN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide
SMILESCOc1cc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2cc1F
InChIInChI=1S/C24H23FN2O6/c1-30-21-11-20-16(9-17(21)25)18(28)10-23(33-20)24(29)26-15-4-6-27(7-5-15)12-14-2-3-19-22(8-14)32-13-31-19/h2-3,8-11,15H,4-7,12-13H2,1H3,(H,26,29)
InChIKeyKESABOVUGAHUQM-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.06
Rot. Bonds5

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

N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide (PubChem CID 11683903) has the molecular formula C24H23FN2O6 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide
PubChem CID11683903
Molecular FormulaC24H23FN2O6
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC NameN-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide
SMILESCOc1cc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2cc1F
InChIInChI=1S/C24H23FN2O6/c1-30-21-11-20-16(9-17(21)25)18(28)10-23(33-20)24(29)26-15-4-6-27(7-5-15)12-14-2-3-19-22(8-14)32-13-31-19/h2-3,8-11,15H,4-7,12-13H2,1H3,(H,26,29)
InChIKeyKESABOVUGAHUQM-UHFFFAOYSA-N
XLogP3.06
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dimethoxybenzamide
CID 2866568
1-acetyl-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[(2S,3S)-3-[(3,5-dimethoxy-4-phenylmethoxybenzoyl)amino]-2-hydroxy-4-phenylbutyl]piperidine-4-carboxamide
CID 10033021
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide (CID 11683903) is N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide is COc1cc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2cc1F.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide?
The InChIKey is KESABOVUGAHUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O6/c1-30-21-11-20-16(9-17(21)25)18(28)10-23(33-20)24(29)26-15-4-6-27(7-5-15)12-14-2-3-19-22(8-14)32-13-31-19/h2-3,8-11,15H,4-7,12-13H2,1H3,(H,26,29).
What are the key properties of N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide?
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-6-fluoro-7-methoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 11683903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).