tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate

C26H30N4O3 — CID 67090112

IUPACtert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)33-25(32)30-16-6-15-29(17-18-30)24(31)20-12-9-19(10-13-20)11-14-23-21-7-4-5-8-22(21)27-28-23/h4-5,7-14H,6,15-18H2,1-3H3,(H,27,28)/b14-11+
InChIKeyZAGGBROOCJZVSD-SDNWHVSQSA-N
MW446.55 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate (PubChem CID 67090112) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate
PubChem CID67090112
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Nametert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C26H30N4O3/c1-26(2,3)33-25(32)30-16-6-15-29(17-18-30)24(31)20-12-9-19(10-13-20)11-14-23-21-7-4-5-8-22(21)27-28-23/h4-5,7-14H,6,15-18H2,1-3H3,(H,27,28)/b14-11+
InChIKeyZAGGBROOCJZVSD-SDNWHVSQSA-N
XLogP4.82
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate
CID 67089983
tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate
CID 67090039
[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67089837
1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 67090706
2-hydroxy-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]ethanone
CID 67089995
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 67089867
2-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 67090329
3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one
CID 67090021
1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-N-methylpiperidine-4-carboxamide
CID 67089780
tert-butyl 4-(1H-indazole-3-carbonyl)piperazine-1-carboxylate
CID 31517577
4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoic acid
CID 11437002
3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 67089750

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate (CID 67090112) is tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ZAGGBROOCJZVSD-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2,3)33-25(32)30-16-6-15-29(17-18-30)24(31)20-12-9-19(10-13-20)11-14-23-21-7-4-5-8-22(21)27-28-23/h4-5,7-14H,6,15-18H2,1-3H3,(H,27,28)/b14-11+.
What are the key properties of tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67090112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).