(7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one

C12H14N4O3 — CID 10611486

IUPAC(7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one
SMILESCOc1nc(OC)c2c(n1)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C12H14N4O3/c1-18-10-8-9(14-12(15-10)19-2)11(17)16-5-3-4-7(16)6-13-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyIYEFXQDSCUBINM-ZETCQYMHSA-N
MW262.27 g/mol
LogP0.81
Rot. Bonds2

About (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one

(7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one (PubChem CID 10611486) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one.

Molecular Properties

Compound Name(7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one
PubChem CID10611486
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one
SMILESCOc1nc(OC)c2c(n1)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C12H14N4O3/c1-18-10-8-9(14-12(15-10)19-2)11(17)16-5-3-4-7(16)6-13-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyIYEFXQDSCUBINM-ZETCQYMHSA-N
XLogP0.81
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-Dimethoxy-6-methyl-7-butyl-8-oxo,-7,8-dihydropyrimido[5,4-d]pyrimidine
CID 12338072
1-Butyl-8-methoxy-3,6-dimethylpyrimido[5,4-d]pyrimidine-2,4-dione
CID 58187287
(7S)-11-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one
CID 90242922
(7S,8R)-8,11,13-trimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
CID 10589869
(7S,8R)-8-hydroxy-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one
CID 10612747
(5-amino-2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 10620201
5-(Dimethylamino)-2,6-dimethoxypyrimidine-4-carbaldehyde
CID 46845047

Frequently Asked Questions

What is the IUPAC name of (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one?
The IUPAC name of (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one (CID 10611486) is (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one.
What is the SMILES notation for (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one?
The canonical SMILES for (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one is COc1nc(OC)c2c(n1)C(=O)N1CCC[C@H]1C=N2.
What is the InChIKey of (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one?
The InChIKey is IYEFXQDSCUBINM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-18-10-8-9(14-12(15-10)19-2)11(17)16-5-3-4-7(16)6-13-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one?
(7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one has a molecular weight of 262.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11,13-dimethoxy-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one is sourced from PubChem (CID 10611486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).