tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate

C21H29N3O4 — CID 166179054

IUPACtert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
SMILESCN1CCC(C(=O)N2CCCN(C(=O)OC(C)(C)C)c3ccccc32)CC1=O
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)24-12-7-11-23(16-8-5-6-9-17(16)24)19(26)15-10-13-22(4)18(25)14-15/h5-6,8-9,15H,7,10-14H2,1-4H3
InChIKeyQLWYBFROKABRMR-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate

tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate (PubChem CID 166179054) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
PubChem CID166179054
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate
SMILESCN1CCC(C(=O)N2CCCN(C(=O)OC(C)(C)C)c3ccccc32)CC1=O
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)24-12-7-11-23(16-8-5-6-9-17(16)24)19(26)15-10-13-22(4)18(25)14-15/h5-6,8-9,15H,7,10-14H2,1-4H3
InChIKeyQLWYBFROKABRMR-UHFFFAOYSA-N
XLogP3.03
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate with MolForge

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Related Compounds

cyclopropyl-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 110876555
1-(1-methyl-2-oxopiperidine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691103
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90893433
2-[4-[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 94114980
tert-butyl 4-(methylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 79122225
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119889173
(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one
CID 94631489
cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
CID 110876567
5-(cyclohexanecarbonyl)-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 118740681
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate (CID 166179054) is tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate is CN1CCC(C(=O)N2CCCN(C(=O)OC(C)(C)C)c3ccccc32)CC1=O.
What is the InChIKey of tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate?
The InChIKey is QLWYBFROKABRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)24-12-7-11-23(16-8-5-6-9-17(16)24)19(26)15-10-13-22(4)18(25)14-15/h5-6,8-9,15H,7,10-14H2,1-4H3.
What are the key properties of tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate?
tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(1-methyl-2-oxopiperidine-4-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepine-5-carboxylate is sourced from PubChem (CID 166179054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).