4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one

C25H28FN5O2 — CID 137298972

IUPAC4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C(c1ccccc1F)N1CCCC2(C1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1
InChIInChI=1S/C25H28FN5O2/c26-21-12-5-4-11-20(21)22(32)30-15-7-13-25(17-30)23(28-18-8-2-1-3-9-18)29-24(33)31(25)19-10-6-14-27-16-19/h4-6,10-12,14,16,18H,1-3,7-9,13,15,17H2,(H,28,29,33)
InChIKeyANDDMFUJMDTKGN-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.16
Rot. Bonds3

About 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one

4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one (PubChem CID 137298972) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one
PubChem CID137298972
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one
SMILESO=C(c1ccccc1F)N1CCCC2(C1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1
InChIInChI=1S/C25H28FN5O2/c26-21-12-5-4-11-20(21)22(32)30-15-7-13-25(17-30)23(28-18-8-2-1-3-9-18)29-24(33)31(25)19-10-6-14-27-16-19/h4-6,10-12,14,16,18H,1-3,7-9,13,15,17H2,(H,28,29,33)
InChIKeyANDDMFUJMDTKGN-UHFFFAOYSA-N
XLogP4.16
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one?
The IUPAC name of 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one (CID 137298972) is 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one is O=C(c1ccccc1F)N1CCCC2(C1)/C(=N/C1CCCCC1)NC(=O)N2c1cccnc1.
What is the InChIKey of 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one?
The InChIKey is ANDDMFUJMDTKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c26-21-12-5-4-11-20(21)22(32)30-15-7-13-25(17-30)23(28-18-8-2-1-3-9-18)29-24(33)31(25)19-10-6-14-27-16-19/h4-6,10-12,14,16,18H,1-3,7-9,13,15,17H2,(H,28,29,33).
What are the key properties of 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one?
4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one has a molecular weight of 449.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-9-(2-fluorobenzoyl)-1-pyridin-3-yl-1,3,9-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 137298972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).