(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H28N4O — CID 163307049

IUPAC(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C23H28N4O/c1-16-24-11-10-22(25-16)26-14-18-13-19(15-26)21(12-17-6-3-2-4-7-17)27-20(18)8-5-9-23(27)28/h2-4,6-7,10-11,18-21H,5,8-9,12-15H2,1H3/t18-,19+,20+,21+/m1/s1
InChIKeyJDADTMXZABZODF-ANULTFPQSA-N
MW376.50 g/mol
LogP3.23
Rot. Bonds3

About (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163307049) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163307049
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C23H28N4O/c1-16-24-11-10-22(25-16)26-14-18-13-19(15-26)21(12-17-6-3-2-4-7-17)27-20(18)8-5-9-23(27)28/h2-4,6-7,10-11,18-21H,5,8-9,12-15H2,1H3/t18-,19+,20+,21+/m1/s1
InChIKeyJDADTMXZABZODF-ANULTFPQSA-N
XLogP3.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163307049) is (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2ccccc2)N2C(=O)CCC[C@@H]32)n1.
What is the InChIKey of (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is JDADTMXZABZODF-ANULTFPQSA-N. The full InChI is InChI=1S/C23H28N4O/c1-16-24-11-10-22(25-16)26-14-18-13-19(15-26)21(12-17-6-3-2-4-7-17)27-20(18)8-5-9-23(27)28/h2-4,6-7,10-11,18-21H,5,8-9,12-15H2,1H3/t18-,19+,20+,21+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 376.50 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-benzyl-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163307049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).