methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate

C21H21N3O3 — CID 10904565

IUPACmethyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate
SMILESCOC(=O)C1=NN2c3ccccc3CN([C@@H](C)c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C21H21N3O3/c1-14(15-8-4-3-5-9-15)23-13-16-10-6-7-11-18(16)24-19(20(23)25)12-17(22-24)21(26)27-2/h3-11,14,19H,12-13H2,1-2H3/t14-,19+/m0/s1
InChIKeyMNVBFXULXCFHSO-IFXJQAMLSA-N
MW363.42 g/mol
LogP2.90
Rot. Bonds3

About methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate

methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate (PubChem CID 10904565) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate
PubChem CID10904565
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate
SMILESCOC(=O)C1=NN2c3ccccc3CN([C@@H](C)c3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C21H21N3O3/c1-14(15-8-4-3-5-9-15)23-13-16-10-6-7-11-18(16)24-19(20(23)25)12-17(22-24)21(26)27-2/h3-11,14,19H,12-13H2,1-2H3/t14-,19+/m0/s1
InChIKeyMNVBFXULXCFHSO-IFXJQAMLSA-N
XLogP2.90
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate?
The IUPAC name of methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate (CID 10904565) is methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate.
What is the SMILES notation for methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate?
The canonical SMILES for methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate is COC(=O)C1=NN2c3ccccc3CN([C@@H](C)c3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate?
The InChIKey is MNVBFXULXCFHSO-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14(15-8-4-3-5-9-15)23-13-16-10-6-7-11-18(16)24-19(20(23)25)12-17(22-24)21(26)27-2/h3-11,14,19H,12-13H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate?
methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR)-4-oxo-5-[(1S)-1-phenylethyl]-3a,6-dihydro-3H-pyrazolo[1,5-a][1,4]benzodiazepine-2-carboxylate is sourced from PubChem (CID 10904565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).