3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one

C16H16N2O4 — CID 126719543

IUPAC3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(C(O)O)ccc2N(CCO)c2ccccc21
InChIInChI=1S/C16H16N2O4/c19-8-7-18-13-4-2-1-3-11(13)15(20)17-12-9-10(16(21)22)5-6-14(12)18/h1-6,9,16,19,21-22H,7-8H2,(H,17,20)
InChIKeyHCKCBJFJDHTUCL-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.37
Rot. Bonds3

About 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one

3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 126719543) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID126719543
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cc(C(O)O)ccc2N(CCO)c2ccccc21
InChIInChI=1S/C16H16N2O4/c19-8-7-18-13-4-2-1-3-11(13)15(20)17-12-9-10(16(21)22)5-6-14(12)18/h1-6,9,16,19,21-22H,7-8H2,(H,17,20)
InChIKeyHCKCBJFJDHTUCL-UHFFFAOYSA-N
XLogP1.37
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one (CID 126719543) is 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one is O=C1Nc2cc(C(O)O)ccc2N(CCO)c2ccccc21.
What is the InChIKey of 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is HCKCBJFJDHTUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-8-7-18-13-4-2-1-3-11(13)15(20)17-12-9-10(16(21)22)5-6-14(12)18/h1-6,9,16,19,21-22H,7-8H2,(H,17,20).
What are the key properties of 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one?
3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 300.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethyl)-11-(2-hydroxyethyl)-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 126719543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).