2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C29H36FN5O3 — CID 75548116

IUPAC2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccc(CN2C(=O)C3CCC(C(=O)NCC(C)C)CC3N3C(=O)N(Cc4ccc(F)cc4)NC23)cc1
InChIInChI=1S/C29H36FN5O3/c1-18(2)15-31-26(36)22-10-13-24-25(14-22)35-28(33(27(24)37)16-20-6-4-19(3)5-7-20)32-34(29(35)38)17-21-8-11-23(30)12-9-21/h4-9,11-12,18,22,24-25,28,32H,10,13-17H2,1-3H3,(H,31,36)
InChIKeyQPOLOMJKXJMREL-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.76
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 75548116) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID75548116
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCc1ccc(CN2C(=O)C3CCC(C(=O)NCC(C)C)CC3N3C(=O)N(Cc4ccc(F)cc4)NC23)cc1
InChIInChI=1S/C29H36FN5O3/c1-18(2)15-31-26(36)22-10-13-24-25(14-22)35-28(33(27(24)37)16-20-6-4-19(3)5-7-20)32-34(29(35)38)17-21-8-11-23(30)12-9-21/h4-9,11-12,18,22,24-25,28,32H,10,13-17H2,1-3H3,(H,31,36)
InChIKeyQPOLOMJKXJMREL-UHFFFAOYSA-N
XLogP3.76
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 75548116) is 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccc(CN2C(=O)C3CCC(C(=O)NCC(C)C)CC3N3C(=O)N(Cc4ccc(F)cc4)NC23)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is QPOLOMJKXJMREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-18(2)15-31-26(36)22-10-13-24-25(14-22)35-28(33(27(24)37)16-20-6-4-19(3)5-7-20)32-34(29(35)38)17-21-8-11-23(30)12-9-21/h4-9,11-12,18,22,24-25,28,32H,10,13-17H2,1-3H3,(H,31,36).
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 75548116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).