[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate

C22H22N4O3 — CID 45486103

IUPAC[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate
SMILESO=C(OC[C@H]1CNc2cn(CCc3ccccc3)nc2C(=O)N1)c1ccccc1
InChIInChI=1S/C22H22N4O3/c27-21-20-19(14-26(25-20)12-11-16-7-3-1-4-8-16)23-13-18(24-21)15-29-22(28)17-9-5-2-6-10-17/h1-10,14,18,23H,11-13,15H2,(H,24,27)/t18-/m1/s1
InChIKeyACRGRIGCKJHGMI-GOSISDBHSA-N
MW390.44 g/mol
LogP2.51
Rot. Bonds6

About [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate

[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate (PubChem CID 45486103) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate
PubChem CID45486103
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate
SMILESO=C(OC[C@H]1CNc2cn(CCc3ccccc3)nc2C(=O)N1)c1ccccc1
InChIInChI=1S/C22H22N4O3/c27-21-20-19(14-26(25-20)12-11-16-7-3-1-4-8-16)23-13-18(24-21)15-29-22(28)17-9-5-2-6-10-17/h1-10,14,18,23H,11-13,15H2,(H,24,27)/t18-/m1/s1
InChIKeyACRGRIGCKJHGMI-GOSISDBHSA-N
XLogP2.51
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate?
The IUPAC name of [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate (CID 45486103) is [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate.
What is the SMILES notation for [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate?
The canonical SMILES for [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate is O=C(OC[C@H]1CNc2cn(CCc3ccccc3)nc2C(=O)N1)c1ccccc1.
What is the InChIKey of [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate?
The InChIKey is ACRGRIGCKJHGMI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21-20-19(14-26(25-20)12-11-16-7-3-1-4-8-16)23-13-18(24-21)15-29-22(28)17-9-5-2-6-10-17/h1-10,14,18,23H,11-13,15H2,(H,24,27)/t18-/m1/s1.
What are the key properties of [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate?
[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate has a molecular weight of 390.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate is sourced from PubChem (CID 45486103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).