N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H27FN6O4 — CID 50775563

IUPACN-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCn1c(=O)c2ccc(C(=O)NC(C)CC)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12
InChIInChI=1S/C25H27FN6O4/c1-4-11-30-23(35)19-10-9-16(22(34)27-15(3)5-2)12-20(19)32-24(30)29-31(25(32)36)14-21(33)28-18-8-6-7-17(26)13-18/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H,27,34)(H,28,33)
InChIKeyUDAVEODEACYVGJ-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.53
Rot. Bonds8

About N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775563) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID50775563
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC NameN-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCn1c(=O)c2ccc(C(=O)NC(C)CC)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12
InChIInChI=1S/C25H27FN6O4/c1-4-11-30-23(35)19-10-9-16(22(34)27-15(3)5-2)12-20(19)32-24(30)29-31(25(32)36)14-21(33)28-18-8-6-7-17(26)13-18/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H,27,34)(H,28,33)
InChIKeyUDAVEODEACYVGJ-UHFFFAOYSA-N
XLogP2.53
TPSA119.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

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Related Compounds

2-[2-(3-fluoroanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775572
N-[(2S)-butan-2-yl]-2-[2-(3-methylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 94073703
2-[2-(butan-2-ylamino)-2-oxoethyl]-1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775757
2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775519
2-[2-(4-fluoroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775496
N-[(2S)-butan-2-yl]-2-[(2-chloro-6-fluorophenyl)methyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 92766486
3-[2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
CID 50836942
N-butan-2-yl-4-cyclopropyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774958
1,5-dioxo-2-phenacyl-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50774752
N-cyclopentyl-1,5-dioxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775541
2-(8-chloro-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-2-yl)-N-(4-fluorophenyl)acetamide
CID 50768991
2-[2-(2-ethylanilino)-2-oxoethyl]-4-(3-methylbutyl)-1,5-dioxo-N-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
CID 50775767

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775563) is N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NC(C)CC)cc2n2c(=O)n(CC(=O)Nc3cccc(F)c3)nc12.
What is the InChIKey of N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is UDAVEODEACYVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-4-11-30-23(35)19-10-9-16(22(34)27-15(3)5-2)12-20(19)32-24(30)29-31(25(32)36)14-21(33)28-18-8-6-7-17(26)13-18/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H,27,34)(H,28,33).
What are the key properties of N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[2-(3-fluoroanilino)-2-oxoethyl]-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).