[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone

C31H31FN6O2 — CID 118196327

About [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone

[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone (PubChem CID 118196327) has the molecular formula C31H31FN6O2 and a molecular weight of 538.63 g/mol. Its IUPAC name is [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone
• PubChem CID: 118196327
• Molecular Formula: C31H31FN6O2
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.25
• IUPAC Name: [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone
• SMILES: Cc1nnn(C)c1-c1cnc2c3ccc(C(=O)N4CC(F)C4)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C31H31FN6O2/c1-19-29(36(2)35-34-19)23-15-27-28(33-16-23)25-9-8-22(31(39)37-17-24(32)18-37)14-26(25)38(27)30(20-6-4-3-5-7-20)21-10-12-40-13-11-21/h3-9,14-16,21,24,30H,10-13,17-18H2,1-2H3
• InChIKey: AVUNTPZCAWSKRD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone?

The IUPAC name of [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone (CID 118196327) is [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone.

What is the SMILES notation for [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone?

The canonical SMILES for [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone is Cc1nnn(C)c1-c1cnc2c3ccc(C(=O)N4CC(F)C4)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone?

The InChIKey is AVUNTPZCAWSKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O2/c1-19-29(36(2)35-34-19)23-15-27-28(33-16-23)25-9-8-22(31(39)37-17-24(32)18-37)14-26(25)38(27)30(20-6-4-3-5-7-20)21-10-12-40-13-11-21/h3-9,14-16,21,24,30H,10-13,17-18H2,1-2H3.

What are the key properties of [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone?

[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone has a molecular weight of 538.63 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-(3-fluoroazetidin-1-yl)methanone is sourced from PubChem (CID 118196327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).