(2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione

C12H11N3O3 — CID 12789548

IUPAC(2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione
SMILESO=C1CO[C@@H]2Cn3c(=O)[nH]c4cccc(c43)[C@H]2N1
InChIInChI=1S/C12H11N3O3/c16-9-5-18-8-4-15-11-6(10(8)14-9)2-1-3-7(11)13-12(15)17/h1-3,8,10H,4-5H2,(H,13,17)(H,14,16)/t8-,10-/m1/s1
InChIKeyQAMCYRGGJCBXHO-PSASIEDQSA-N
MW245.24 g/mol
LogP-0.10
Rot. Bonds

About (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione

(2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione (PubChem CID 12789548) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione.

Molecular Properties

Compound Name(2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione
PubChem CID12789548
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name(2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione
SMILESO=C1CO[C@@H]2Cn3c(=O)[nH]c4cccc(c43)[C@H]2N1
InChIInChI=1S/C12H11N3O3/c16-9-5-18-8-4-15-11-6(10(8)14-9)2-1-3-7(11)13-12(15)17/h1-3,8,10H,4-5H2,(H,13,17)(H,14,16)/t8-,10-/m1/s1
InChIKeyQAMCYRGGJCBXHO-PSASIEDQSA-N
XLogP-0.10
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione?
The IUPAC name of (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione (CID 12789548) is (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione.
What is the SMILES notation for (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione?
The canonical SMILES for (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione is O=C1CO[C@@H]2Cn3c(=O)[nH]c4cccc(c43)[C@H]2N1.
What is the InChIKey of (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione?
The InChIKey is QAMCYRGGJCBXHO-PSASIEDQSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-9-5-18-8-4-15-11-6(10(8)14-9)2-1-3-7(11)13-12(15)17/h1-3,8,10H,4-5H2,(H,13,17)(H,14,16)/t8-,10-/m1/s1.
What are the key properties of (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione?
(2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione has a molecular weight of 245.24 g/mol, XLogP of -0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-6-oxa-3,9,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene-4,10-dione is sourced from PubChem (CID 12789548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).