(2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine

C16H19N3O6 — CID 46873529

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.c1cnc2cc3c(cc2n1)CCNCC3
InChIInChI=1S/C12H13N3.C4H6O6/c1-3-13-4-2-10-8-12-11(7-9(1)10)14-5-6-15-12;5-1(3(7)8)2(6)4(9)10/h5-8,13H,1-4H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyAVWMXAOLKDPFPK-LREBCSMRSA-N
MW349.34 g/mol
LogP-0.80
Rot. Bonds3

About (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine

(2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine (PubChem CID 46873529) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine
PubChem CID46873529
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.c1cnc2cc3c(cc2n1)CCNCC3
InChIInChI=1S/C12H13N3.C4H6O6/c1-3-13-4-2-10-8-12-11(7-9(1)10)14-5-6-15-12;5-1(3(7)8)2(6)4(9)10/h5-8,13H,1-4H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyAVWMXAOLKDPFPK-LREBCSMRSA-N
XLogP-0.80
TPSA152.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine (CID 46873529) is (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine is O=C(O)[C@H](O)[C@@H](O)C(=O)O.c1cnc2cc3c(cc2n1)CCNCC3.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine?
The InChIKey is AVWMXAOLKDPFPK-LREBCSMRSA-N. The full InChI is InChI=1S/C12H13N3.C4H6O6/c1-3-13-4-2-10-8-12-11(7-9(1)10)14-5-6-15-12;5-1(3(7)8)2(6)4(9)10/h5-8,13H,1-4H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine?
(2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine has a molecular weight of 349.34 g/mol, XLogP of -0.80, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine is sourced from PubChem (CID 46873529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).