tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C25H26ClFN4O3 — CID 59756491

IUPACtert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccc(F)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26ClFN4O3/c1-16-14-30(23(32)20-8-7-19(13-21(20)26)31-11-5-10-28-31)22-9-6-18(27)12-17(22)15-29(16)24(33)34-25(2,3)4/h5-13,16H,14-15H2,1-4H3/t16-/m1/s1
InChIKeyZSQBTLTZGKIWHF-MRXNPFEDSA-N
MW484.96 g/mol
LogP5.45
Rot. Bonds2

About tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 59756491) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID59756491
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Nametert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccc(F)cc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26ClFN4O3/c1-16-14-30(23(32)20-8-7-19(13-21(20)26)31-11-5-10-28-31)22-9-6-18(27)12-17(22)15-29(16)24(33)34-25(2,3)4/h5-13,16H,14-15H2,1-4H3/t16-/m1/s1
InChIKeyZSQBTLTZGKIWHF-MRXNPFEDSA-N
XLogP5.45
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 69300027
tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756273
(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756428
tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 71146221
tert-butyl (3R)-1-[2-chloro-4-(4-methyl-1,3-oxazol-2-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756481
tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756187
(3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-N-[2-(dibutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756336
tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757300
lithium (2S,4R)-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 67277833
1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984773
prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 89258150
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 59756491) is tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is C[C@@H]1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccc(F)cc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is ZSQBTLTZGKIWHF-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c1-16-14-30(23(32)20-8-7-19(13-21(20)26)31-11-5-10-28-31)22-9-6-18(27)12-17(22)15-29(16)24(33)34-25(2,3)4/h5-13,16H,14-15H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 484.96 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 59756491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).