tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C23H24Cl2N4O2 — CID 91418643

IUPACtert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(-n3ccnc3)cc2C1
InChIInChI=1S/C23H24Cl2N4O2/c1-23(2,3)31-22(30)27-10-11-29(18-4-6-19(24)20(25)13-18)21-7-5-17(12-16(21)14-27)28-9-8-26-15-28/h4-9,12-13,15H,10-11,14H2,1-3H3
InChIKeyOHOXEMWWCRUKFM-UHFFFAOYSA-N
MW459.38 g/mol
LogP6.07
Rot. Bonds2

About tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 91418643) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID91418643
Molecular FormulaC23H24Cl2N4O2
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC Nametert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(-n3ccnc3)cc2C1
InChIInChI=1S/C23H24Cl2N4O2/c1-23(2,3)31-22(30)27-10-11-29(18-4-6-19(24)20(25)13-18)21-7-5-17(12-16(21)14-27)28-9-8-26-15-28/h4-9,12-13,15H,10-11,14H2,1-3H3
InChIKeyOHOXEMWWCRUKFM-UHFFFAOYSA-N
XLogP6.07
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 7-bromo-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 118266948
tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91026748
1-(3,4-dichlorophenyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylic acid
CID 69000971
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 166485355
tert-butyl 4-[N'-[(2-imidazol-1-ylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111074427
tert-butyl (4aR)-8-bromo-7-chloro-10-imidazol-1-yl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684550
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168687211
2-[1-(3,4-dichlorophenyl)-4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridazin-3-one
CID 68558316

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 91418643) is tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)c2ccc(-n3ccnc3)cc2C1.
What is the InChIKey of tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is OHOXEMWWCRUKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c1-23(2,3)31-22(30)27-10-11-29(18-4-6-19(24)20(25)13-18)21-7-5-17(12-16(21)14-27)28-9-8-26-15-28/h4-9,12-13,15H,10-11,14H2,1-3H3.
What are the key properties of tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 459.38 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 91418643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).