4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine

C19H19N3O3 — CID 46873528

IUPAC4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine
SMILESO=C(O)c1ccc(O)cc1.c1cnc2cc3c(cc2n1)CCNCC3
InChIInChI=1S/C12H13N3.C7H6O3/c1-3-13-4-2-10-8-12-11(7-9(1)10)14-5-6-15-12;8-6-3-1-5(2-4-6)7(9)10/h5-8,13H,1-4H2;1-4,8H,(H,9,10)
InChIKeyBEEBAEZVPXGPTF-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.41
Rot. Bonds1

About 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine

4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine (PubChem CID 46873528) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine
PubChem CID46873528
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine
SMILESO=C(O)c1ccc(O)cc1.c1cnc2cc3c(cc2n1)CCNCC3
InChIInChI=1S/C12H13N3.C7H6O3/c1-3-13-4-2-10-8-12-11(7-9(1)10)14-5-6-15-12;8-6-3-1-5(2-4-6)7(9)10/h5-8,13H,1-4H2;1-4,8H,(H,9,10)
InChIKeyBEEBAEZVPXGPTF-UHFFFAOYSA-N
XLogP2.41
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine?
The IUPAC name of 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine (CID 46873528) is 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine.
What is the SMILES notation for 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine?
The canonical SMILES for 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine is O=C(O)c1ccc(O)cc1.c1cnc2cc3c(cc2n1)CCNCC3.
What is the InChIKey of 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine?
The InChIKey is BEEBAEZVPXGPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3.C7H6O3/c1-3-13-4-2-10-8-12-11(7-9(1)10)14-5-6-15-12;8-6-3-1-5(2-4-6)7(9)10/h5-8,13H,1-4H2;1-4,8H,(H,9,10).
What are the key properties of 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine?
4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine has a molecular weight of 337.38 g/mol, XLogP of 2.41, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzoic acid;7,8,9,10-tetrahydro-6H-pyrazino[2,3-h][3]benzazepine is sourced from PubChem (CID 46873528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).