(9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C18H19N3O2 — CID 12050151

IUPAC(9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCN[C@@H]1c2cccc3c2n(c(=O)n3Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C18H19N3O2/c1-19-16-13-8-5-9-14-17(13)21(11-15(16)22)18(23)20(14)10-12-6-3-2-4-7-12/h2-9,15-16,19,22H,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyBKWXADRVJQEKGR-HZPDHXFCSA-N
MW309.37 g/mol
LogP1.49
Rot. Bonds3

About (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

(9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 12050151) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name(9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID12050151
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCN[C@@H]1c2cccc3c2n(c(=O)n3Cc2ccccc2)C[C@H]1O
InChIInChI=1S/C18H19N3O2/c1-19-16-13-8-5-9-14-17(13)21(11-15(16)22)18(23)20(14)10-12-6-3-2-4-7-12/h2-9,15-16,19,22H,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyBKWXADRVJQEKGR-HZPDHXFCSA-N
XLogP1.49
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 12050151) is (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is CN[C@@H]1c2cccc3c2n(c(=O)n3Cc2ccccc2)C[C@H]1O.
What is the InChIKey of (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is BKWXADRVJQEKGR-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-19-16-13-8-5-9-14-17(13)21(11-15(16)22)18(23)20(14)10-12-6-3-2-4-7-12/h2-9,15-16,19,22H,10-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
(9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 309.37 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-3-benzyl-10-hydroxy-9-(methylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 12050151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).