[(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate

C32H28FN5O3 — CID 45486078

IUPAC[(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
SMILESO=C1N[C@@H](COC(=O)c2cccc3cnccc23)CN(Cc2ccc(F)cc2)c2cn(CCc3ccccc3)nc21
InChIInChI=1S/C32H28FN5O3/c33-25-11-9-23(10-12-25)18-37-19-26(21-41-32(40)28-8-4-7-24-17-34-15-13-27(24)28)35-31(39)30-29(37)20-38(36-30)16-14-22-5-2-1-3-6-22/h1-13,15,17,20,26H,14,16,18-19,21H2,(H,35,39)/t26-/m1/s1
InChIKeyGTNXRZUPMLDYBU-AREMUKBSSA-N
MW549.61 g/mol
LogP4.79
Rot. Bonds8

About [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate

[(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate (PubChem CID 45486078) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate.

Molecular Properties

Compound Name[(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
PubChem CID45486078
Molecular FormulaC32H28FN5O3
Molecular Weight549.61 g/mol
Exact Mass549.22
IUPAC Name[(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate
SMILESO=C1N[C@@H](COC(=O)c2cccc3cnccc23)CN(Cc2ccc(F)cc2)c2cn(CCc3ccccc3)nc21
InChIInChI=1S/C32H28FN5O3/c33-25-11-9-23(10-12-25)18-37-19-26(21-41-32(40)28-8-4-7-24-17-34-15-13-27(24)28)35-31(39)30-29(37)20-38(36-30)16-14-22-5-2-1-3-6-22/h1-13,15,17,20,26H,14,16,18-19,21H2,(H,35,39)/t26-/m1/s1
InChIKeyGTNXRZUPMLDYBU-AREMUKBSSA-N
XLogP4.79
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The IUPAC name of [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate (CID 45486078) is [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate.
What is the SMILES notation for [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The canonical SMILES for [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate is O=C1N[C@@H](COC(=O)c2cccc3cnccc23)CN(Cc2ccc(F)cc2)c2cn(CCc3ccccc3)nc21.
What is the InChIKey of [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
The InChIKey is GTNXRZUPMLDYBU-AREMUKBSSA-N. The full InChI is InChI=1S/C32H28FN5O3/c33-25-11-9-23(10-12-25)18-37-19-26(21-41-32(40)28-8-4-7-24-17-34-15-13-27(24)28)35-31(39)30-29(37)20-38(36-30)16-14-22-5-2-1-3-6-22/h1-13,15,17,20,26H,14,16,18-19,21H2,(H,35,39)/t26-/m1/s1.
What are the key properties of [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate?
[(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate has a molecular weight of 549.61 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-[(4-fluorophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl isoquinoline-5-carboxylate is sourced from PubChem (CID 45486078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).