(7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one

C13H12N2O3 — CID 10377152

IUPAC(7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one
SMILESO=C1c2cc3c(cc2N=C[C@@H]2CCCN12)OCO3
InChIInChI=1S/C13H12N2O3/c16-13-9-4-11-12(18-7-17-11)5-10(9)14-6-8-2-1-3-15(8)13/h4-6,8H,1-3,7H2/t8-/m0/s1
InChIKeyLJQHROIYHMPJHS-QMMMGPOBSA-N
MW244.25 g/mol
LogP1.74
Rot. Bonds

About (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one

(7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one (PubChem CID 10377152) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one.

Molecular Properties

Compound Name(7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one
PubChem CID10377152
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one
SMILESO=C1c2cc3c(cc2N=C[C@@H]2CCCN12)OCO3
InChIInChI=1S/C13H12N2O3/c16-13-9-4-11-12(18-7-17-11)5-10(9)14-6-8-2-1-3-15(8)13/h4-6,8H,1-3,7H2/t8-/m0/s1
InChIKeyLJQHROIYHMPJHS-QMMMGPOBSA-N
XLogP1.74
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one?
The IUPAC name of (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one (CID 10377152) is (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one.
What is the SMILES notation for (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one?
The canonical SMILES for (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one is O=C1c2cc3c(cc2N=C[C@@H]2CCCN12)OCO3.
What is the InChIKey of (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one?
The InChIKey is LJQHROIYHMPJHS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-13-9-4-11-12(18-7-17-11)5-10(9)14-6-8-2-1-3-15(8)13/h4-6,8H,1-3,7H2/t8-/m0/s1.
What are the key properties of (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one?
(7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one has a molecular weight of 244.25 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-13,15-dioxa-3,9-diazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),8,10,12(16)-tetraen-2-one is sourced from PubChem (CID 10377152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).