(6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one

C23H21F3N4O2 — CID 87531451

IUPAC(6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one
SMILESO=C1N[C@H](Cc2ccccc2)CN(C(=O)C(F)(F)F)c2cn(CCc3ccccc3)nc21
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)22(32)30-14-18(13-17-9-5-2-6-10-17)27-21(31)20-19(30)15-29(28-20)12-11-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H,27,31)/t18-/m1/s1
InChIKeyWAQFXMUOEWJLDE-GOSISDBHSA-N
MW442.44 g/mol
LogP3.38
Rot. Bonds5

About (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one

(6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one (PubChem CID 87531451) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name(6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one
PubChem CID87531451
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name(6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one
SMILESO=C1N[C@H](Cc2ccccc2)CN(C(=O)C(F)(F)F)c2cn(CCc3ccccc3)nc21
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)22(32)30-14-18(13-17-9-5-2-6-10-17)27-21(31)20-19(30)15-29(28-20)12-11-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H,27,31)/t18-/m1/s1
InChIKeyWAQFXMUOEWJLDE-GOSISDBHSA-N
XLogP3.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one?
The IUPAC name of (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one (CID 87531451) is (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one.
What is the SMILES notation for (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one?
The canonical SMILES for (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one is O=C1N[C@H](Cc2ccccc2)CN(C(=O)C(F)(F)F)c2cn(CCc3ccccc3)nc21.
What is the InChIKey of (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one?
The InChIKey is WAQFXMUOEWJLDE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)22(32)30-14-18(13-17-9-5-2-6-10-17)27-21(31)20-19(30)15-29(28-20)12-11-16-7-3-1-4-8-16/h1-10,15,18H,11-14H2,(H,27,31)/t18-/m1/s1.
What are the key properties of (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one?
(6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one has a molecular weight of 442.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-benzyl-2-(2-phenylethyl)-4-(2,2,2-trifluoroacetyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-8-one is sourced from PubChem (CID 87531451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).