5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

C22H22F3N3O3 — CID 87054021

About 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide

5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (PubChem CID 87054021) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• PubChem CID: 87054021
• Molecular Formula: C22H22F3N3O3
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.16
• IUPAC Name: 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
• SMILES: CN1c2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2C(=O)N2CCCCC21
• InChI: InChI=1S/C22H22F3N3O3/c1-27-18-12-15(7-10-17(18)21(30)28-11-3-2-4-19(27)28)20(29)26-13-14-5-8-16(9-6-14)31-22(23,24)25/h5-10,12,19H,2-4,11,13H2,1H3,(H,26,29)
• InChIKey: KVHMGYLLZOHWAW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The IUPAC name of 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide (CID 87054021) is 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide.

What is the SMILES notation for 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The canonical SMILES for 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is CN1c2cc(C(=O)NCc3ccc(OC(F)(F)F)cc3)ccc2C(=O)N2CCCCC21.

What is the InChIKey of 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

The InChIKey is KVHMGYLLZOHWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-27-18-12-15(7-10-17(18)21(30)28-11-3-2-4-19(27)28)20(29)26-13-14-5-8-16(9-6-14)31-22(23,24)25/h5-10,12,19H,2-4,11,13H2,1H3,(H,26,29).

What are the key properties of 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide?

5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-11-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 87054021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).