tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C24H27ClN6O3 — CID 59756275

IUPACtert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27ClN6O3/c1-15-13-31(20-9-7-6-8-17(20)14-30(15)23(33)34-24(2,3)4)22(32)18-11-10-16(12-19(18)25)21-26-27-28-29(21)5/h6-12,15H,13-14H2,1-5H3/t15-/m1/s1
InChIKeyXBAOVTMKCYXOOA-OAHLLOKOSA-N
MW482.97 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 59756275) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID59756275
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Nametert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27ClN6O3/c1-15-13-31(20-9-7-6-8-17(20)14-30(15)23(33)34-24(2,3)4)22(32)18-11-10-16(12-19(18)25)21-26-27-28-29(21)5/h6-12,15H,13-14H2,1-5H3/t15-/m1/s1
InChIKeyXBAOVTMKCYXOOA-OAHLLOKOSA-N
XLogP4.32
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 59756275) is tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is C[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is XBAOVTMKCYXOOA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-15-13-31(20-9-7-6-8-17(20)14-30(15)23(33)34-24(2,3)4)22(32)18-11-10-16(12-19(18)25)21-26-27-28-29(21)5/h6-12,15H,13-14H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 482.97 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 59756275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).