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

C25H33ClFN5O3 — CID 74926255

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(=O)N(Cc3ccc(F)cc3Cl)NC12
InChIInChI=1S/C25H33ClFN5O3/c1-2-11-30-23(34)19-10-8-15(22(33)28-18-5-3-4-6-18)12-21(19)32-24(30)29-31(25(32)35)14-16-7-9-17(27)13-20(16)26/h7,9,13,15,18-19,21,24,29H,2-6,8,10-12,14H2,1H3,(H,28,33)
InChIKeyWQHSQEDQYSUUHA-UHFFFAOYSA-N
MW506.02 g/mol
LogP3.60
Rot. Bonds6

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

2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 74926255) has the molecular formula C25H33ClFN5O3 and a molecular weight of 506.02 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
PubChem CID74926255
Molecular FormulaC25H33ClFN5O3
Molecular Weight506.02 g/mol
Exact Mass505.23
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
SMILESCCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(=O)N(Cc3ccc(F)cc3Cl)NC12
InChIInChI=1S/C25H33ClFN5O3/c1-2-11-30-23(34)19-10-8-15(22(33)28-18-5-3-4-6-18)12-21(19)32-24(30)29-31(25(32)35)14-16-7-9-17(27)13-20(16)26/h7,9,13,15,18-19,21,24,29H,2-6,8,10-12,14H2,1H3,(H,28,33)
InChIKeyWQHSQEDQYSUUHA-UHFFFAOYSA-N
XLogP3.60
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 74926255) is 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-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-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCN1C(=O)C2CCC(C(=O)NC3CCCC3)CC2N2C(=O)N(Cc3ccc(F)cc3Cl)NC12.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
The InChIKey is WQHSQEDQYSUUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN5O3/c1-2-11-30-23(34)19-10-8-15(22(33)28-18-5-3-4-6-18)12-21(19)32-24(30)29-31(25(32)35)14-16-7-9-17(27)13-20(16)26/h7,9,13,15,18-19,21,24,29H,2-6,8,10-12,14H2,1H3,(H,28,33).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?
2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 506.02 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-N-cyclopentyl-1,5-dioxo-4-propyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 74926255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).