7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C22H28FN5O — CID 137196767

IUPAC7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC/C=C\C(F)=C/C=C/C1CN(Cc2nn3c(C4CCCCC4)ncc3c(=O)[nH]2)C1
InChIInChI=1S/C22H28FN5O/c1-2-7-18(23)11-6-8-16-13-27(14-16)15-20-25-22(29)19-12-24-21(28(19)26-20)17-9-4-3-5-10-17/h2,6-8,11-12,16-17H,3-5,9-10,13-15H2,1H3,(H,25,26,29)/b7-2-,8-6+,18-11+
InChIKeyYRQOBYLRZVMEDZ-HHZCAIAFSA-N
MW397.50 g/mol
LogP3.88
Rot. Bonds6

About 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137196767) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137196767
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESC/C=C\C(F)=C/C=C/C1CN(Cc2nn3c(C4CCCCC4)ncc3c(=O)[nH]2)C1
InChIInChI=1S/C22H28FN5O/c1-2-7-18(23)11-6-8-16-13-27(14-16)15-20-25-22(29)19-12-24-21(28(19)26-20)17-9-4-3-5-10-17/h2,6-8,11-12,16-17H,3-5,9-10,13-15H2,1H3,(H,25,26,29)/b7-2-,8-6+,18-11+
InChIKeyYRQOBYLRZVMEDZ-HHZCAIAFSA-N
XLogP3.88
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137196767) is 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is C/C=C\C(F)=C/C=C/C1CN(Cc2nn3c(C4CCCCC4)ncc3c(=O)[nH]2)C1.
What is the InChIKey of 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is YRQOBYLRZVMEDZ-HHZCAIAFSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-2-7-18(23)11-6-8-16-13-27(14-16)15-20-25-22(29)19-12-24-21(28(19)26-20)17-9-4-3-5-10-17/h2,6-8,11-12,16-17H,3-5,9-10,13-15H2,1H3,(H,25,26,29)/b7-2-,8-6+,18-11+.
What are the key properties of 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 397.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-2-[[3-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azetidin-1-yl]methyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137196767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).