5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione

C22H29N3O3 — CID 67712186

IUPAC5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione
SMILESNC1C(=O)N(CCO)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C22H29N3O3/c23-19-20(27)24(5-6-26)17-3-1-2-4-18(17)25(21(19)28)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16,19,26H,5-13,23H2
InChIKeyNPNQHXNMORDHQO-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.90
Rot. Bonds4

About 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione

5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 67712186) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID67712186
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione
SMILESNC1C(=O)N(CCO)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O
InChIInChI=1S/C22H29N3O3/c23-19-20(27)24(5-6-26)17-3-1-2-4-18(17)25(21(19)28)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16,19,26H,5-13,23H2
InChIKeyNPNQHXNMORDHQO-UHFFFAOYSA-N
XLogP1.90
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
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 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione (CID 67712186) is 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione is NC1C(=O)N(CCO)c2ccccc2N(CC23CC4CC(CC(C4)C2)C3)C1=O.
What is the InChIKey of 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is NPNQHXNMORDHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c23-19-20(27)24(5-6-26)17-3-1-2-4-18(17)25(21(19)28)13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-4,14-16,19,26H,5-13,23H2.
What are the key properties of 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione?
5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 383.49 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantylmethyl)-3-amino-1-(2-hydroxyethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 67712186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).