4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine

C19H27N7O2 — CID 135020297

IUPAC4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine
SMILESCC1(C)CC(C)(c2nnnn2C2CCCCC2)Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C19H27N7O2/c1-18(2)12-19(3,17-22-23-24-25(17)13-7-5-4-6-8-13)21-16-11-14(26(27)28)9-10-15(16)20-18/h9-11,13,20-21H,4-8,12H2,1-3H3
InChIKeyMNHHSYALMBLYDB-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.01
Rot. Bonds3

About 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine

4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine (PubChem CID 135020297) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine
PubChem CID135020297
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine
SMILESCC1(C)CC(C)(c2nnnn2C2CCCCC2)Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C19H27N7O2/c1-18(2)12-19(3,17-22-23-24-25(17)13-7-5-4-6-8-13)21-16-11-14(26(27)28)9-10-15(16)20-18/h9-11,13,20-21H,4-8,12H2,1-3H3
InChIKeyMNHHSYALMBLYDB-UHFFFAOYSA-N
XLogP4.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine?
The IUPAC name of 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine (CID 135020297) is 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine?
The canonical SMILES for 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine is CC1(C)CC(C)(c2nnnn2C2CCCCC2)Nc2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine?
The InChIKey is MNHHSYALMBLYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-18(2)12-19(3,17-22-23-24-25(17)13-7-5-4-6-8-13)21-16-11-14(26(27)28)9-10-15(16)20-18/h9-11,13,20-21H,4-8,12H2,1-3H3.
What are the key properties of 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine?
4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine has a molecular weight of 385.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyltetrazol-5-yl)-2,2,4-trimethyl-7-nitro-3,5-dihydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 135020297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).