(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

C22H18N2O2 — CID 125122806

IUPAC(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESO=C1C[C@H](c2ccco2)c2cn(Cc3ccccc3)c3cccc(c23)N1
InChIInChI=1S/C22H18N2O2/c25-21-12-16(20-10-5-11-26-20)17-14-24(13-15-6-2-1-3-7-15)19-9-4-8-18(23-21)22(17)19/h1-11,14,16H,12-13H2,(H,23,25)/t16-/m0/s1
InChIKeyPOKLXUIHFXWENG-INIZCTEOSA-N
MW342.40 g/mol
LogP4.76
Rot. Bonds3

About (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (PubChem CID 125122806) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

Molecular Properties

Compound Name(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
PubChem CID125122806
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESO=C1C[C@H](c2ccco2)c2cn(Cc3ccccc3)c3cccc(c23)N1
InChIInChI=1S/C22H18N2O2/c25-21-12-16(20-10-5-11-26-20)17-14-24(13-15-6-2-1-3-7-15)19-9-4-8-18(23-21)22(17)19/h1-11,14,16H,12-13H2,(H,23,25)/t16-/m0/s1
InChIKeyPOKLXUIHFXWENG-INIZCTEOSA-N
XLogP4.76
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The IUPAC name of (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (CID 125122806) is (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.
What is the SMILES notation for (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The canonical SMILES for (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is O=C1C[C@H](c2ccco2)c2cn(Cc3ccccc3)c3cccc(c23)N1.
What is the InChIKey of (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The InChIKey is POKLXUIHFXWENG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-21-12-16(20-10-5-11-26-20)17-14-24(13-15-6-2-1-3-7-15)19-9-4-8-18(23-21)22(17)19/h1-11,14,16H,12-13H2,(H,23,25)/t16-/m0/s1.
What are the key properties of (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
(12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one has a molecular weight of 342.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-3-benzyl-12-(furan-2-yl)-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is sourced from PubChem (CID 125122806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).