4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine

C24H28F3N5O2 — CID 165114837

About 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine

4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine (PubChem CID 165114837) has the molecular formula C24H28F3N5O2 and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine.

Molecular Properties

• Compound Name: 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
• PubChem CID: 165114837
• Molecular Formula: C24H28F3N5O2
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.22
• IUPAC Name: 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine
• SMILES: FC(F)(F)c1cc(C2CN([C@@H]3CCNC3)C2)cc2c1OCc1c(N3CCOCC3)ccnc1N2
• InChI: InChI=1S/C24H28F3N5O2/c25-24(26,27)19-9-15(16-12-32(13-16)17-1-3-28-11-17)10-20-22(19)34-14-18-21(2-4-29-23(18)30-20)31-5-7-33-8-6-31/h2,4,9-10,16-17,28H,1,3,5-8,11-14H2,(H,29,30)/t17-/m1/s1
• InChIKey: RQGJEZPMCQSODM-QGZVFWFLSA-N
• XLogP: 3.33
• TPSA: 61.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine?

The IUPAC name of 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine (CID 165114837) is 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine.

What is the SMILES notation for 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine?

The canonical SMILES for 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine is FC(F)(F)c1cc(C2CN([C@@H]3CCNC3)C2)cc2c1OCc1c(N3CCOCC3)ccnc1N2.

What is the InChIKey of 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine?

The InChIKey is RQGJEZPMCQSODM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28F3N5O2/c25-24(26,27)19-9-15(16-12-32(13-16)17-1-3-28-11-17)10-20-22(19)34-14-18-21(2-4-29-23(18)30-20)31-5-7-33-8-6-31/h2,4,9-10,16-17,28H,1,3,5-8,11-14H2,(H,29,30)/t17-/m1/s1.

What are the key properties of 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine?

4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine has a molecular weight of 475.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-yl-9-[1-[(3R)-pyrrolidin-3-yl]azetidin-3-yl]-7-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzoxazepine is sourced from PubChem (CID 165114837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).