1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione

C27H30N2O2 — CID 10764291

IUPAC1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccccc2)c2ccccc2N1CCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H30N2O2/c30-26-17-27(31)29(22-6-2-1-3-7-22)25-9-5-4-8-24(25)28(26)11-10-23-20-13-18-12-19(15-20)16-21(23)14-18/h1-9,18-21,23H,10-17H2
InChIKeyFSBHNICKGBTIPG-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.55
Rot. Bonds4

About 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione

1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione (PubChem CID 10764291) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione
PubChem CID10764291
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccccc2)c2ccccc2N1CCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H30N2O2/c30-26-17-27(31)29(22-6-2-1-3-7-22)25-9-5-4-8-24(25)28(26)11-10-23-20-13-18-12-19(15-20)16-21(23)14-18/h1-9,18-21,23H,10-17H2
InChIKeyFSBHNICKGBTIPG-UHFFFAOYSA-N
XLogP5.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenylurea
CID 10768658
1,5-diphenyl-1,5-diazocane-2,4,6,8-tetrone
CID 155228922
5-methylphosphanyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 155069590
1-phenyl-5H-1-benzazepine-2,4-dione
CID 67618146
phenyl N-[1-(2-adamantylmethyl)-7-fluoro-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]carbamate
CID 67748292
4-methoxy-1-phenyl-3H-indol-2-one
CID 12777165
3-phenyl-1H-benzo[e]indol-2-one
CID 11139819
1-(2-sulfanylethyl)-3H-indol-2-one
CID 117030099
(3S)-3-amino-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 10640683
1-[2-(diethylamino)ethyl]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 154114925
7-fluoro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 67474813
3-[(2-oxo-3H-indol-1-yl)methyl]-1-phenyl-3H-indol-2-one
CID 123974116

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione (CID 10764291) is 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccccc2)c2ccccc2N1CCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is FSBHNICKGBTIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c30-26-17-27(31)29(22-6-2-1-3-7-22)25-9-5-4-8-24(25)28(26)11-10-23-20-13-18-12-19(15-20)16-21(23)14-18/h1-9,18-21,23H,10-17H2.
What are the key properties of 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione?
1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 414.55 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-adamantyl)ethyl]-5-phenyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 10764291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).