(1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

C18H18N2O2 — CID 75528976

IUPAC(1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C18H18N2O2/c21-18-16-10-14(22-17-9-5-4-8-15(17)19-18)12-20(16)11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,19,21)/t14-,16-/m0/s1
InChIKeyPNSWZYFFOVIRSE-HOCLYGCPSA-N
MW294.35 g/mol
LogP2.66
Rot. Bonds2

About (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one

(1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (PubChem CID 75528976) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.

Molecular Properties

Compound Name(1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
PubChem CID75528976
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
SMILESO=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1ccccc1)C2
InChIInChI=1S/C18H18N2O2/c21-18-16-10-14(22-17-9-5-4-8-15(17)19-18)12-20(16)11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,19,21)/t14-,16-/m0/s1
InChIKeyPNSWZYFFOVIRSE-HOCLYGCPSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The IUPAC name of (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one (CID 75528976) is (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one.
What is the SMILES notation for (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The canonical SMILES for (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1ccccc1)C2.
What is the InChIKey of (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
The InChIKey is PNSWZYFFOVIRSE-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H18N2O2/c21-18-16-10-14(22-17-9-5-4-8-15(17)19-18)12-20(16)11-13-6-2-1-3-7-13/h1-9,14,16H,10-12H2,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one?
(1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one has a molecular weight of 294.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-12-benzyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one is sourced from PubChem (CID 75528976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).