2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C17H28N2O2 — CID 817036

IUPAC2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC1(C)C[C@@H](C2N3CC4(C)CN2CC(C)(C3)C4=O)CCO1
InChIInChI=1S/C17H28N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-13H,5-11H2,1-4H3/t12-,13?,16?,17?/m0/s1
InChIKeyFBXNQYLSNIRUQD-CFPDSQRESA-N
MW292.42 g/mol
LogP1.74
Rot. Bonds1

About 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 817036) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID817036
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC1(C)C[C@@H](C2N3CC4(C)CN2CC(C)(C3)C4=O)CCO1
InChIInChI=1S/C17H28N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-13H,5-11H2,1-4H3/t12-,13?,16?,17?/m0/s1
InChIKeyFBXNQYLSNIRUQD-CFPDSQRESA-N
XLogP1.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one with MolForge

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Related Compounds

Spiro(1,3-diazatricyclo(3.3.1.1(sup 3,7))decane-2,4'-(4H)pyran)-6-one, tetrahydro-2',2',5,7-tetramethyl-
CID 818050
(1r,5R,7S)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-dimethyl-1,3-diazaadamantan-6-one
CID 651905
5,7-dimethyltetrahydro-6H-spiro[1,3-diazatricyclo[3.3.1.1~3,7~]decane-2,4'-pyran]-6-one
CID 753293
2',2'-Dimethyl-5,7-dipropyltetrahydro-1,3-diazaspiro[adamantane-2,4'-pyran]-6-one
CID 176453100
2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 16407983
2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-dipropyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 16408264
2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1~3,7~]decan-6-one
CID 42648031
2-[(4R)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 817035
2-[(4R)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
CID 904988
2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
CID 904989
(1r,5R,7S)-2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5,7-dimethyl-1,3-diazaadamantan-6-ol
CID 3752815
2-(2,2-Dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 4247517

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 817036) is 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CC1(C)C[C@@H](C2N3CC4(C)CN2CC(C)(C3)C4=O)CCO1.
What is the InChIKey of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is FBXNQYLSNIRUQD-CFPDSQRESA-N. The full InChI is InChI=1S/C17H28N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-13H,5-11H2,1-4H3/t12-,13?,16?,17?/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 292.42 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyloxan-4-yl]-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 817036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).