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

C19H23N3O3 — CID 66960462

IUPAC1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCOCCN1C(=O)C(C)(C)C(=O)N(CC2CC2)c2ccc(C#N)cc21
InChIInChI=1S/C19H23N3O3/c1-19(2)17(23)21(8-9-25-3)16-10-14(11-20)6-7-15(16)22(18(19)24)12-13-4-5-13/h6-7,10,13H,4-5,8-9,12H2,1-3H3
InChIKeyCDEBKQVGRCRIBG-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.32
Rot. Bonds5

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

1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66960462) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
PubChem CID66960462
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCOCCN1C(=O)C(C)(C)C(=O)N(CC2CC2)c2ccc(C#N)cc21
InChIInChI=1S/C19H23N3O3/c1-19(2)17(23)21(8-9-25-3)16-10-14(11-20)6-7-15(16)22(18(19)24)12-13-4-5-13/h6-7,10,13H,4-5,8-9,12H2,1-3H3
InChIKeyCDEBKQVGRCRIBG-UHFFFAOYSA-N
XLogP2.32
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-Morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile
CID 56812945
cyclopropyl[5-(2-methoxyethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]methanone
CID 91924122
1-methyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
CID 21510635
1-Methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepine-7-carbonitrile
CID 21510650
3,3,5-Trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 66959885
5-(Cyclopropylmethyl)-1-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 66959899
1,3,3,5-Tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 66959917
1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
CID 66960438
5-cyclopropyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile
CID 66960473
1-ethyl-3,3,5-trimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine-7-carbonitrile
CID 66960477
5-Cyclopropyl-1-(cyclopropylmethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 66960487
5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile
CID 66960512

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (CID 66960462) is 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is COCCN1C(=O)C(C)(C)C(=O)N(CC2CC2)c2ccc(C#N)cc21.
What is the InChIKey of 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is CDEBKQVGRCRIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-19(2)17(23)21(8-9-25-3)16-10-14(11-20)6-7-15(16)22(18(19)24)12-13-4-5-13/h6-7,10,13H,4-5,8-9,12H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 341.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66960462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).