3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C26H22ClF3N4O2 — CID 163580030

About 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 163580030) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 163580030
• Molecular Formula: C26H22ClF3N4O2
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.14
• IUPAC Name: 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1(C)CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(C3=CCC=C(C(F)(F)F)N=C3)cc21
• InChI: InChI=1S/C26H22ClF3N4O2/c1-25(2)10-11-34(17-7-8-18(20(27)13-17)23-32-24(35)36-33-23)21-9-6-15(12-19(21)25)16-4-3-5-22(31-14-16)26(28,29)30/h4-9,12-14H,3,10-11H2,1-2H3,(H,32,33,35)
• InChIKey: GGTHWKBDWVCFQT-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 163580030) is 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)CCN(c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(C3=CCC=C(C(F)(F)F)N=C3)cc21.

What is the InChIKey of 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is GGTHWKBDWVCFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-25(2)10-11-34(17-7-8-18(20(27)13-17)23-32-24(35)36-33-23)21-9-6-15(12-19(21)25)16-4-3-5-22(31-14-16)26(28,29)30/h4-9,12-14H,3,10-11H2,1-2H3,(H,32,33,35).

What are the key properties of 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 514.94 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[4,4-dimethyl-6-[2-(trifluoromethyl)-4H-azepin-6-yl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 163580030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).