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

C33H30N4O3 — CID 45486024

IUPAC[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate
SMILESO=C1N[C@@H](COC(=O)c2cccc3ccccc23)CN(Cc2ccccc2)c2cn(CCc3ccccc3)nc21
InChIInChI=1S/C33H30N4O3/c38-32-31-30(22-37(35-31)19-18-24-10-3-1-4-11-24)36(20-25-12-5-2-6-13-25)21-27(34-32)23-40-33(39)29-17-9-15-26-14-7-8-16-28(26)29/h1-17,22,27H,18-21,23H2,(H,34,38)/t27-/m1/s1
InChIKeyFNTVFZASEKHWRX-HHHXNRCGSA-N
MW530.63 g/mol
LogP5.25
Rot. Bonds8

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

[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate (PubChem CID 45486024) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate
PubChem CID45486024
Molecular FormulaC33H30N4O3
Molecular Weight530.63 g/mol
Exact Mass530.23
IUPAC Name[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate
SMILESO=C1N[C@@H](COC(=O)c2cccc3ccccc23)CN(Cc2ccccc2)c2cn(CCc3ccccc3)nc21
InChIInChI=1S/C33H30N4O3/c38-32-31-30(22-37(35-31)19-18-24-10-3-1-4-11-24)36(20-25-12-5-2-6-13-25)21-27(34-32)23-40-33(39)29-17-9-15-26-14-7-8-16-28(26)29/h1-17,22,27H,18-21,23H2,(H,34,38)/t27-/m1/s1
InChIKeyFNTVFZASEKHWRX-HHHXNRCGSA-N
XLogP5.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate?
The IUPAC name of [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate (CID 45486024) is [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate is O=C1N[C@@H](COC(=O)c2cccc3ccccc23)CN(Cc2ccccc2)c2cn(CCc3ccccc3)nc21.
What is the InChIKey of [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate?
The InChIKey is FNTVFZASEKHWRX-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H30N4O3/c38-32-31-30(22-37(35-31)19-18-24-10-3-1-4-11-24)36(20-25-12-5-2-6-13-25)21-27(34-32)23-40-33(39)29-17-9-15-26-14-7-8-16-28(26)29/h1-17,22,27H,18-21,23H2,(H,34,38)/t27-/m1/s1.
What are the key properties of [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate?
[(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-benzyl-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 45486024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).