(5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one

C28H31FN4O2 — CID 171687451

IUPAC(5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESCc1nccn1Cc1ccccc1C(=O)N1CC(c2ccc(F)cc2)[C@@]2(CCCCC(=O)N2C)C1
InChIInChI=1S/C28H31FN4O2/c1-20-30-15-16-32(20)17-22-7-3-4-8-24(22)27(35)33-18-25(21-10-12-23(29)13-11-21)28(19-33)14-6-5-9-26(34)31(28)2/h3-4,7-8,10-13,15-16,25H,5-6,9,14,17-19H2,1-2H3/t25?,28-/m1/s1
InChIKeyMWQAXOLEGHKWCG-MPSNESSQSA-N
MW474.58 g/mol
LogP4.39
Rot. Bonds4

About (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one

(5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 171687451) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID171687451
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name(5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESCc1nccn1Cc1ccccc1C(=O)N1CC(c2ccc(F)cc2)[C@@]2(CCCCC(=O)N2C)C1
InChIInChI=1S/C28H31FN4O2/c1-20-30-15-16-32(20)17-22-7-3-4-8-24(22)27(35)33-18-25(21-10-12-23(29)13-11-21)28(19-33)14-6-5-9-26(34)31(28)2/h3-4,7-8,10-13,15-16,25H,5-6,9,14,17-19H2,1-2H3/t25?,28-/m1/s1
InChIKeyMWQAXOLEGHKWCG-MPSNESSQSA-N
XLogP4.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one (CID 171687451) is (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one is Cc1nccn1Cc1ccccc1C(=O)N1CC(c2ccc(F)cc2)[C@@]2(CCCCC(=O)N2C)C1.
What is the InChIKey of (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is MWQAXOLEGHKWCG-MPSNESSQSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-20-30-15-16-32(20)17-22-7-3-4-8-24(22)27(35)33-18-25(21-10-12-23(29)13-11-21)28(19-33)14-6-5-9-26(34)31(28)2/h3-4,7-8,10-13,15-16,25H,5-6,9,14,17-19H2,1-2H3/t25?,28-/m1/s1.
What are the key properties of (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one?
(5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 474.58 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 171687451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).