(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C34H34FN5O4 — CID 44583390

IUPAC(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C34H34FN5O4/c35-24-14-12-22(13-15-24)17-27-31(41)37-28(19-23-20-36-26-10-5-4-9-25(23)26)32(42)39-29(18-21-7-2-1-3-8-21)34(44)40-16-6-11-30(40)33(43)38-27/h1-5,7-10,12-15,20,27-30,36H,6,11,16-19H2,(H,37,41)(H,38,43)(H,39,42)/t27-,28+,29-,30+/m0/s1
InChIKeyFSJNHBOOBOERLI-RRGQHJHPSA-N
MW595.68 g/mol
LogP2.79
Rot. Bonds6

About (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 44583390) has the molecular formula C34H34FN5O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID44583390
Molecular FormulaC34H34FN5O4
Molecular Weight595.68 g/mol
Exact Mass595.26
IUPAC Name(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C34H34FN5O4/c35-24-14-12-22(13-15-24)17-27-31(41)37-28(19-23-20-36-26-10-5-4-9-25(23)26)32(42)39-29(18-21-7-2-1-3-8-21)34(44)40-16-6-11-30(40)33(43)38-27/h1-5,7-10,12-15,20,27-30,36H,6,11,16-19H2,(H,37,41)(H,38,43)(H,39,42)/t27-,28+,29-,30+/m0/s1
InChIKeyFSJNHBOOBOERLI-RRGQHJHPSA-N
XLogP2.79
TPSA123.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 44583390) is (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccc(F)cc1.
What is the InChIKey of (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is FSJNHBOOBOERLI-RRGQHJHPSA-N. The full InChI is InChI=1S/C34H34FN5O4/c35-24-14-12-22(13-15-24)17-27-31(41)37-28(19-23-20-36-26-10-5-4-9-25(23)26)32(42)39-29(18-21-7-2-1-3-8-21)34(44)40-16-6-11-30(40)33(43)38-27/h1-5,7-10,12-15,20,27-30,36H,6,11,16-19H2,(H,37,41)(H,38,43)(H,39,42)/t27-,28+,29-,30+/m0/s1.
What are the key properties of (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 595.68 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 44583390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).