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

C32H30BrN5O3 — CID 45486085

IUPAC[(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OC[C@H]2CN(Cc3ccc(Br)cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIInChI=1S/C32H30BrN5O3/c1-36-19-27(26-9-5-6-10-28(26)36)32(40)41-21-25-18-37(17-23-11-13-24(33)14-12-23)29-20-38(35-30(29)31(39)34-25)16-15-22-7-3-2-4-8-22/h2-14,19-20,25H,15-18,21H2,1H3,(H,34,39)/t25-/m1/s1
InChIKeyDKQBNIVRQSVOHE-RUZDIDTESA-N
MW612.53 g/mol
LogP5.36
Rot. Bonds8

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

[(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate (PubChem CID 45486085) has the molecular formula C32H30BrN5O3 and a molecular weight of 612.53 g/mol. Its IUPAC name is [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate.

Molecular Properties

Compound Name[(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
PubChem CID45486085
Molecular FormulaC32H30BrN5O3
Molecular Weight612.53 g/mol
Exact Mass611.15
IUPAC Name[(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate
SMILESCn1cc(C(=O)OC[C@H]2CN(Cc3ccc(Br)cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21
InChIInChI=1S/C32H30BrN5O3/c1-36-19-27(26-9-5-6-10-28(26)36)32(40)41-21-25-18-37(17-23-11-13-24(33)14-12-23)29-20-38(35-30(29)31(39)34-25)16-15-22-7-3-2-4-8-22/h2-14,19-20,25H,15-18,21H2,1H3,(H,34,39)/t25-/m1/s1
InChIKeyDKQBNIVRQSVOHE-RUZDIDTESA-N
XLogP5.36
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate?
The IUPAC name of [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate (CID 45486085) is [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate.
What is the SMILES notation for [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate?
The canonical SMILES for [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate is Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc(Br)cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21.
What is the InChIKey of [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate?
The InChIKey is DKQBNIVRQSVOHE-RUZDIDTESA-N. The full InChI is InChI=1S/C32H30BrN5O3/c1-36-19-27(26-9-5-6-10-28(26)36)32(40)41-21-25-18-37(17-23-11-13-24(33)14-12-23)29-20-38(35-30(29)31(39)34-25)16-15-22-7-3-2-4-8-22/h2-14,19-20,25H,15-18,21H2,1H3,(H,34,39)/t25-/m1/s1.
What are the key properties of [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate?
[(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate has a molecular weight of 612.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-4-[(4-bromophenyl)methyl]-8-oxo-2-(2-phenylethyl)-6,7-dihydro-5H-pyrazolo[4,3-e][1,4]diazepin-6-yl]methyl 1-methylindole-3-carboxylate is sourced from PubChem (CID 45486085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).