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

C12H14N4O2 — CID 90242922

IUPAC(7S)-11-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one
SMILESCOc1nc(C)nc2c1N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C12H14N4O2/c1-7-14-10-9(11(15-7)18-2)13-6-8-4-3-5-16(8)12(10)17/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyPLIBJYHSFAXDPE-QMMMGPOBSA-N
MW246.27 g/mol
LogP1.11
Rot. Bonds1

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

(7S)-11-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one (PubChem CID 90242922) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (7S)-11-methoxy-13-methyl-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-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one
PubChem CID90242922
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(7S)-11-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one
SMILESCOc1nc(C)nc2c1N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C12H14N4O2/c1-7-14-10-9(11(15-7)18-2)13-6-8-4-3-5-16(8)12(10)17/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyPLIBJYHSFAXDPE-QMMMGPOBSA-N
XLogP1.11
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-11-methoxy-13-methyl-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-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one (CID 90242922) is (7S)-11-methoxy-13-methyl-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-methoxy-13-methyl-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-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one is COc1nc(C)nc2c1N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (7S)-11-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one?
The InChIKey is PLIBJYHSFAXDPE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-14-10-9(11(15-7)18-2)13-6-8-4-3-5-16(8)12(10)17/h6,8H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of (7S)-11-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one?
(7S)-11-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11-methoxy-13-methyl-3,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),8,11,13-tetraen-2-one is sourced from PubChem (CID 90242922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).