N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide

C24H32FN5O3 — CID 75546499

IUPACN-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
SMILESO=C(CN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O)NC1CCCCC1
InChIInChI=1S/C24H32FN5O3/c25-17-12-10-16(11-13-17)14-28-22(32)19-8-4-5-9-20(19)30-23(28)27-29(24(30)33)15-21(31)26-18-6-2-1-3-7-18/h10-13,18-20,23,27H,1-9,14-15H2,(H,26,31)
InChIKeySVTDFPVUZVFKEI-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.70
Rot. Bonds5

About N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide

N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide (PubChem CID 75546499) has the molecular formula C24H32FN5O3 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
PubChem CID75546499
Molecular FormulaC24H32FN5O3
Molecular Weight457.55 g/mol
Exact Mass457.25
IUPAC NameN-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide
SMILESO=C(CN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O)NC1CCCCC1
InChIInChI=1S/C24H32FN5O3/c25-17-12-10-16(11-13-17)14-28-22(32)19-8-4-5-9-20(19)30-23(28)27-29(24(30)33)15-21(31)26-18-6-2-1-3-7-18/h10-13,18-20,23,27H,1-9,14-15H2,(H,26,31)
InChIKeySVTDFPVUZVFKEI-UHFFFAOYSA-N
XLogP2.70
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide (CID 75546499) is N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide is O=C(CN1NC2N(Cc3ccc(F)cc3)C(=O)C3CCCCC3N2C1=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
The InChIKey is SVTDFPVUZVFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O3/c25-17-12-10-16(11-13-17)14-28-22(32)19-8-4-5-9-20(19)30-23(28)27-29(24(30)33)15-21(31)26-18-6-2-1-3-7-18/h10-13,18-20,23,27H,1-9,14-15H2,(H,26,31).
What are the key properties of N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide?
N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide has a molecular weight of 457.55 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-[(4-fluorophenyl)methyl]-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide is sourced from PubChem (CID 75546499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).