(1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one

C21H28N2O2 — CID 11110591

IUPAC(1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCCCC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C21H28N2O2/c1-5-9-16(24)23-18-17(15-12-13-21(18,4)20(15,2)3)22(19(23)25)14-10-7-6-8-11-14/h6-8,10-11,15,17-18H,5,9,12-13H2,1-4H3/t15-,17-,18-,21+/m1/s1
InChIKeyPUHNBRBRCQRHBP-FLTJSSMESA-N
MW340.47 g/mol
LogP4.45
Rot. Bonds3

About (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one

(1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 11110591) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
PubChem CID11110591
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one
SMILESCCCC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C
InChIInChI=1S/C21H28N2O2/c1-5-9-16(24)23-18-17(15-12-13-21(18,4)20(15,2)3)22(19(23)25)14-10-7-6-8-11-14/h6-8,10-11,15,17-18H,5,9,12-13H2,1-4H3/t15-,17-,18-,21+/m1/s1
InChIKeyPUHNBRBRCQRHBP-FLTJSSMESA-N
XLogP4.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one (CID 11110591) is (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is CCCC(=O)N1C(=O)N(c2ccccc2)[C@@H]2[C@H]3CC[C@@](C)([C@@H]21)C3(C)C.
What is the InChIKey of (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is PUHNBRBRCQRHBP-FLTJSSMESA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-9-16(24)23-18-17(15-12-13-21(18,4)20(15,2)3)22(19(23)25)14-10-7-6-8-11-14/h6-8,10-11,15,17-18H,5,9,12-13H2,1-4H3/t15-,17-,18-,21+/m1/s1.
What are the key properties of (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one?
(1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 340.47 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-3-butanoyl-1,10,10-trimethyl-5-phenyl-3,5-diazatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 11110591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).