(5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one

C27H33FN4O — CID 136652638

IUPAC(5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C27H33FN4O/c1-20-18-27(15-16-31(20)19-21-9-4-2-5-10-21)25(29-23-12-6-3-7-13-23)30-26(33)32(27)24-14-8-11-22(28)17-24/h2,4-5,8-11,14,17,20,23H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,30,33)/t20-,27+/m0/s1
InChIKeyYNODVOARUZZRMG-CCLHPLFOSA-N
MW448.59 g/mol
LogP5.51
Rot. Bonds4

About (5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one

(5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 136652638) has the molecular formula C27H33FN4O and a molecular weight of 448.59 g/mol. Its IUPAC name is (5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID136652638
Molecular FormulaC27H33FN4O
Molecular Weight448.59 g/mol
Exact Mass448.26
IUPAC Name(5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one
SMILESC[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(F)c1
InChIInChI=1S/C27H33FN4O/c1-20-18-27(15-16-31(20)19-21-9-4-2-5-10-21)25(29-23-12-6-3-7-13-23)30-26(33)32(27)24-14-8-11-22(28)17-24/h2,4-5,8-11,14,17,20,23H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,30,33)/t20-,27+/m0/s1
InChIKeyYNODVOARUZZRMG-CCLHPLFOSA-N
XLogP5.51
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.51
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-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of (5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one (CID 136652638) is (5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one is C[C@H]1C[C@]2(CCN1Cc1ccccc1)/C(=N/C1CCCCC1)NC(=O)N2c1cccc(F)c1.
What is the InChIKey of (5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is YNODVOARUZZRMG-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H33FN4O/c1-20-18-27(15-16-31(20)19-21-9-4-2-5-10-21)25(29-23-12-6-3-7-13-23)30-26(33)32(27)24-14-8-11-22(28)17-24/h2,4-5,8-11,14,17,20,23H,3,6-7,12-13,15-16,18-19H2,1H3,(H,29,30,33)/t20-,27+/m0/s1.
What are the key properties of (5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one?
(5R,7S)-8-benzyl-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 448.59 g/mol, XLogP of 5.51, 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-4-cyclohexylimino-1-(3-fluorophenyl)-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 136652638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).