4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one

C18H21NO3 — CID 11536732

IUPAC4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
SMILESCc1cc(=O)oc2ccc(OC3C[C@@H]4CC[C@@H](C3)N4C)cc12
InChIInChI=1S/C18H21NO3/c1-11-7-18(20)22-17-6-5-14(10-16(11)17)21-15-8-12-3-4-13(9-15)19(12)2/h5-7,10,12-13,15H,3-4,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyPTFVDKBLZRDDAD-STQMWFEESA-N
MW299.37 g/mol
LogP3.11
Rot. Bonds2

About 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one

4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one (PubChem CID 11536732) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
PubChem CID11536732
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
SMILESCc1cc(=O)oc2ccc(OC3C[C@@H]4CC[C@@H](C3)N4C)cc12
InChIInChI=1S/C18H21NO3/c1-11-7-18(20)22-17-6-5-14(10-16(11)17)21-15-8-12-3-4-13(9-15)19(12)2/h5-7,10,12-13,15H,3-4,8-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyPTFVDKBLZRDDAD-STQMWFEESA-N
XLogP3.11
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one?
The IUPAC name of 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one (CID 11536732) is 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one.
What is the SMILES notation for 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one?
The canonical SMILES for 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one is Cc1cc(=O)oc2ccc(OC3C[C@@H]4CC[C@@H](C3)N4C)cc12.
What is the InChIKey of 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one?
The InChIKey is PTFVDKBLZRDDAD-STQMWFEESA-N. The full InChI is InChI=1S/C18H21NO3/c1-11-7-18(20)22-17-6-5-14(10-16(11)17)21-15-8-12-3-4-13(9-15)19(12)2/h5-7,10,12-13,15H,3-4,8-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one?
4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one has a molecular weight of 299.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one is sourced from PubChem (CID 11536732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).