1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C22H27N3O3 — CID 67985368

IUPAC1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCc3cccnc3CO)ccc21
InChIInChI=1S/C22H27N3O3/c1-5-25-18-11-9-15(8-10-16-7-6-12-23-17(16)14-26)13-19(18)24(4)20(27)22(2,3)21(25)28/h6-7,9,11-13,26H,5,8,10,14H2,1-4H3
InChIKeyIRQXSVDSXLHVSS-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.71
Rot. Bonds5

About 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 67985368) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID67985368
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCc3cccnc3CO)ccc21
InChIInChI=1S/C22H27N3O3/c1-5-25-18-11-9-15(8-10-16-7-6-12-23-17(16)14-26)13-19(18)24(4)20(27)22(2,3)21(25)28/h6-7,9,11-13,26H,5,8,10,14H2,1-4H3
InChIKeyIRQXSVDSXLHVSS-UHFFFAOYSA-N
XLogP2.71
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 67985368) is 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CCc3cccnc3CO)ccc21.
What is the InChIKey of 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is IRQXSVDSXLHVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-5-25-18-11-9-15(8-10-16-7-6-12-23-17(16)14-26)13-19(18)24(4)20(27)22(2,3)21(25)28/h6-7,9,11-13,26H,5,8,10,14H2,1-4H3.
What are the key properties of 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 381.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[2-[2-(hydroxymethyl)-3-pyridinyl]ethyl]-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 67985368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).