[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate

C19H26BrN3O4 — CID 68867144

IUPAC[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(N2CCc3cc(Br)ccc3NC2=O)CC1
InChIInChI=1S/C19H26BrN3O4/c1-19(2,3)26-18(25)27-22-9-7-15(8-10-22)23-11-6-13-12-14(20)4-5-16(13)21-17(23)24/h4-5,12,15H,6-11H2,1-3H3,(H,21,24)
InChIKeyDSXCBDKLJNKDJV-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.17
Rot. Bonds2

About [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate

[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate (PubChem CID 68867144) has the molecular formula C19H26BrN3O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate
PubChem CID68867144
Molecular FormulaC19H26BrN3O4
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC Name[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)ON1CCC(N2CCc3cc(Br)ccc3NC2=O)CC1
InChIInChI=1S/C19H26BrN3O4/c1-19(2,3)26-18(25)27-22-9-7-15(8-10-22)23-11-6-13-12-14(20)4-5-16(13)21-17(23)24/h4-5,12,15H,6-11H2,1-3H3,(H,21,24)
InChIKeyDSXCBDKLJNKDJV-UHFFFAOYSA-N
XLogP4.17
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate with MolForge

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Related Compounds

tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
CID 117275355
tert-butyl 4-[1-[(2R)-3-(3,5-dibromophenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-1-carboxylate
CID 67301663
tert-butyl N-[(2R)-4-(4-amino-3,5-dibromophenyl)-1,4-dioxo-1-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butan-2-yl]carbamate
CID 20871649
[(2R)-3-(3,5-dibromophenyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 87586122
2-oxo-3-piperidin-4-yl-4,5-dihydro-1H-1,3-benzodiazepine-7-carbonitrile;2,2,2-trifluoroacetic acid
CID 68869601
5-bromo-2,3-dihydro-1H-indole;tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate
CID 158223864
6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 58386616
tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 159877152
1-[2-[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-5-(2-chloro-3-fluorophenyl)-3-propan-2-ylpyrimidine-2,4-dione
CID 121446042
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
[4-(4-bromo-2-methoxyphenyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 175305204
tert-butyl 3-(5-bromo-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 134494479

Frequently Asked Questions

What is the IUPAC name of [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate?
The IUPAC name of [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate (CID 68867144) is [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate.
What is the SMILES notation for [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate?
The canonical SMILES for [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate is CC(C)(C)OC(=O)ON1CCC(N2CCc3cc(Br)ccc3NC2=O)CC1.
What is the InChIKey of [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate?
The InChIKey is DSXCBDKLJNKDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O4/c1-19(2,3)26-18(25)27-22-9-7-15(8-10-22)23-11-6-13-12-14(20)4-5-16(13)21-17(23)24/h4-5,12,15H,6-11H2,1-3H3,(H,21,24).
What are the key properties of [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate?
[4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate has a molecular weight of 440.34 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-bromo-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 68867144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).