(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one

C29H35FN4O — CID 135416370

IUPAC(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCC3(CC1)CC3)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C29H35FN4O/c1-21-19-29(16-17-33(21)20-22-6-3-2-4-7-22)26(31-24-10-12-28(13-11-24)14-15-28)32-27(35)34(29)25-9-5-8-23(30)18-25/h2-9,18,21,24H,10-17,19-20H2,1H3,(H,31,32,35)/t21-,29+/m0/s1
InChIKeySYUMOUYUBFZQML-KCWXNJEJSA-N
MW474.62 g/mol
LogP5.90
Rot. Bonds4

About (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one

(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 135416370) has the molecular formula C29H35FN4O and a molecular weight of 474.62 g/mol. Its IUPAC name is (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID135416370
Molecular FormulaC29H35FN4O
Molecular Weight474.62 g/mol
Exact Mass474.28
IUPAC Name(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCC3(CC1)CC3)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C29H35FN4O/c1-21-19-29(16-17-33(21)20-22-6-3-2-4-7-22)26(31-24-10-12-28(13-11-24)14-15-28)32-27(35)34(29)25-9-5-8-23(30)18-25/h2-9,18,21,24H,10-17,19-20H2,1H3,(H,31,32,35)/t21-,29+/m0/s1
InChIKeySYUMOUYUBFZQML-KCWXNJEJSA-N
XLogP5.90
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one (CID 135416370) is (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one is C[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCC3(CC1)CC3)NC(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is SYUMOUYUBFZQML-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H35FN4O/c1-21-19-29(16-17-33(21)20-22-6-3-2-4-7-22)26(31-24-10-12-28(13-11-24)14-15-28)32-27(35)34(29)25-9-5-8-23(30)18-25/h2-9,18,21,24H,10-17,19-20H2,1H3,(H,31,32,35)/t21-,29+/m0/s1.
What are the key properties of (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one?
(5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 474.62 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-8-benzyl-1-(3-fluorophenyl)-7-methyl-4-spiro[2.5]octan-6-ylimino-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 135416370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).