N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide

C27H27NO6 — CID 22511366

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc3c(c12)C(=O)CC1(CCCCCC1)O3
InChIInChI=1S/C27H27NO6/c1-16-23-20(8-9-21-24(23)18(29)13-27(34-21)10-4-2-3-5-11-27)33-25(16)26(30)28-14-17-6-7-19-22(12-17)32-15-31-19/h6-9,12H,2-5,10-11,13-15H2,1H3,(H,28,30)
InChIKeyNYBATGFSGAPODV-UHFFFAOYSA-N
MW461.51 g/mol
LogP5.46
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide (PubChem CID 22511366) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
PubChem CID22511366
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
SMILESCc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc3c(c12)C(=O)CC1(CCCCCC1)O3
InChIInChI=1S/C27H27NO6/c1-16-23-20(8-9-21-24(23)18(29)13-27(34-21)10-4-2-3-5-11-27)33-25(16)26(30)28-14-17-6-7-19-22(12-17)32-15-31-19/h6-9,12H,2-5,10-11,13-15H2,1H3,(H,28,30)
InChIKeyNYBATGFSGAPODV-UHFFFAOYSA-N
XLogP5.46
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide with MolForge

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Related Compounds

1-methyl-N-[2-(4-methylphenyl)ethyl]-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
CID 22511200
N-(1,3-benzodioxol-5-ylmethyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 2979618
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 975628
methyl 2-[(1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cyclopentane]-2-carbonyl)amino]benzoate
CID 22511287
(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669108
N-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 8869046
1,7,7-trimethyl-9-oxo-N-(pyridin-2-ylmethyl)-8H-furo[3,2-f]chromene-2-carboxamide
CID 20886081
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
N-[2-(4-chlorophenyl)ethyl]-7-ethyl-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 23601780
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-1-benzofuran-2-carboxamide
CID 4789921
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide (CID 22511366) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide is Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc3c(c12)C(=O)CC1(CCCCCC1)O3.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide?
The InChIKey is NYBATGFSGAPODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-16-23-20(8-9-21-24(23)18(29)13-27(34-21)10-4-2-3-5-11-27)33-25(16)26(30)28-14-17-6-7-19-22(12-17)32-15-31-19/h6-9,12H,2-5,10-11,13-15H2,1H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide is sourced from PubChem (CID 22511366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).