5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile

C19H21N3O2 — CID 66960487

IUPAC5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCC1(C)C(=O)N(CC2CC2)c2ccc(C#N)cc2N(C2CC2)C1=O
InChIInChI=1S/C19H21N3O2/c1-19(2)17(23)21(11-12-3-4-12)15-8-5-13(10-20)9-16(15)22(18(19)24)14-6-7-14/h5,8-9,12,14H,3-4,6-7,11H2,1-2H3
InChIKeyLUMRSAJAVNSLKE-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.84
Rot. Bonds3

About 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile

5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66960487) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
PubChem CID66960487
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCC1(C)C(=O)N(CC2CC2)c2ccc(C#N)cc2N(C2CC2)C1=O
InChIInChI=1S/C19H21N3O2/c1-19(2)17(23)21(11-12-3-4-12)15-8-5-13(10-20)9-16(15)22(18(19)24)14-6-7-14/h5,8-9,12,14H,3-4,6-7,11H2,1-2H3
InChIKeyLUMRSAJAVNSLKE-UHFFFAOYSA-N
XLogP2.84
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (CID 66960487) is 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is CC1(C)C(=O)N(CC2CC2)c2ccc(C#N)cc2N(C2CC2)C1=O.
What is the InChIKey of 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is LUMRSAJAVNSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(2)17(23)21(11-12-3-4-12)15-8-5-13(10-20)9-16(15)22(18(19)24)14-6-7-14/h5,8-9,12,14H,3-4,6-7,11H2,1-2H3.
What are the key properties of 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66960487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).