tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C25H29N5O4 — CID 18422818

IUPACtert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc([N+](=O)[O-])cc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C25H29N5O4/c1-25(2,3)34-24(31)29-14-19-9-10-21(30(32)33)12-23(19)28(15-20-13-26-17-27-20)16-22(29)11-18-7-5-4-6-8-18/h4-10,12-13,17,22H,11,14-16H2,1-3H3,(H,26,27)
InChIKeySXAHLWQOOAVXQL-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 18422818) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID18422818
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Nametert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc([N+](=O)[O-])cc2N(Cc2cnc[nH]2)CC1Cc1ccccc1
InChIInChI=1S/C25H29N5O4/c1-25(2,3)34-24(31)29-14-19-9-10-21(30(32)33)12-23(19)28(15-20-13-26-17-27-20)16-22(29)11-18-7-5-4-6-8-18/h4-10,12-13,17,22H,11,14-16H2,1-3H3,(H,26,27)
InChIKeySXAHLWQOOAVXQL-UHFFFAOYSA-N
XLogP4.69
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-benzyl-8-(cyclohexylcarbamoylamino)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 11621028
[3-benzyl-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 10648132
3-benzyl-N,N-diethyl-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carboxamide
CID 18422409
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
CID 18422612
ethyl (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-7-isocyano-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonate
CID 54019403
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(R)-hydroxy(phenyl)methyl]-5-[(4-nitrophenyl)methyl]pyrrolidine-1-carboxylate
CID 159009026
(3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-(2-methylpropylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
CID 54149153
3-benzyl-7-bromo-1-(1H-imidazol-5-ylmethyl)-N-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonohydrazide
CID 142177309
4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 23729170
2-O-tert-butyl 3-O-ethyl 6-nitro-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 90083413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 18422818) is tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc([N+](=O)[O-])cc2N(Cc2cnc[nH]2)CC1Cc1ccccc1.
What is the InChIKey of tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is SXAHLWQOOAVXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-25(2,3)34-24(31)29-14-19-9-10-21(30(32)33)12-23(19)28(15-20-13-26-17-27-20)16-22(29)11-18-7-5-4-6-8-18/h4-10,12-13,17,22H,11,14-16H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-1-(1H-imidazol-5-ylmethyl)-8-nitro-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 18422818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).