(2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone

C24H26FN5O — CID 87051833

IUPAC(2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
SMILESCN1CCC2(CC1)CN(C(=O)c1ccccc1F)CC2c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C24H26FN5O/c1-29-13-11-24(12-14-29)16-30(23(31)18-9-5-6-10-20(18)25)15-19(24)22-26-21(27-28-22)17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H,26,27,28)
InChIKeyBHKXBLMMILTUPN-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.56
Rot. Bonds3

About (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone

(2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone (PubChem CID 87051833) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
PubChem CID87051833
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name(2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone
SMILESCN1CCC2(CC1)CN(C(=O)c1ccccc1F)CC2c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C24H26FN5O/c1-29-13-11-24(12-14-29)16-30(23(31)18-9-5-6-10-20(18)25)15-19(24)22-26-21(27-28-22)17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H,26,27,28)
InChIKeyBHKXBLMMILTUPN-UHFFFAOYSA-N
XLogP3.56
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone (CID 87051833) is (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone is CN1CCC2(CC1)CN(C(=O)c1ccccc1F)CC2c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone?
The InChIKey is BHKXBLMMILTUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O/c1-29-13-11-24(12-14-29)16-30(23(31)18-9-5-6-10-20(18)25)15-19(24)22-26-21(27-28-22)17-7-3-2-4-8-17/h2-10,19H,11-16H2,1H3,(H,26,27,28).
What are the key properties of (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone?
(2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone has a molecular weight of 419.50 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[8-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,8-diazaspiro[4.5]decan-2-yl]methanone is sourced from PubChem (CID 87051833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).