4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane

C44H34ClF6N11O4 — CID 159048607

About 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane

4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane (PubChem CID 159048607) has the molecular formula C44H34ClF6N11O4 and a molecular weight of 930.27 g/mol. Its IUPAC name is 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane.

Molecular Properties

• Compound Name: 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
• PubChem CID: 159048607
• Molecular Formula: C44H34ClF6N11O4
• Molecular Weight: 930.27 g/mol
• Exact Mass: 929.24
• IUPAC Name: 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
• SMILES: CC.Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccc(C(F)(F)F)cc3)c1)CCO2.O=C1c2c(Cl)ncnc2OCCN1c1cnc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C21H13ClF3N5O2.C21H15F3N6O2.C2H6/c22-17-16-19(28-11-27-17)32-8-7-30(20(16)31)15-9-12-5-6-29(18(12)26-10-15)14-3-1-13(2-4-14)21(23,24)25;22-21(23,24)13-1-3-14(4-2-13)29-6-5-12-9-15(10-26-18(12)29)30-7-8-32-19-16(20(30)31)17(25)27-11-28-19;1-2/h1-6,9-11H,7-8H2;1-6,9-11H,7-8H2,(H2,25,27,28);1-2H3
• InChIKey: JWYYPZYZDTTXRT-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 172.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.27
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane?

The IUPAC name of 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane (CID 159048607) is 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane.

What is the SMILES notation for 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane?

The canonical SMILES for 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane is CC.Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccc(C(F)(F)F)cc3)c1)CCO2.O=C1c2c(Cl)ncnc2OCCN1c1cnc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane?

The InChIKey is JWYYPZYZDTTXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O2.C21H15F3N6O2.C2H6/c22-17-16-19(28-11-27-17)32-8-7-30(20(16)31)15-9-12-5-6-29(18(12)26-10-15)14-3-1-13(2-4-14)21(23,24)25;22-21(23,24)13-1-3-14(4-2-13)29-6-5-12-9-15(10-26-18(12)29)30-7-8-32-19-16(20(30)31)17(25)27-11-28-19;1-2/h1-6,9-11H,7-8H2;1-6,9-11H,7-8H2,(H2,25,27,28);1-2H3.

What are the key properties of 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane?

4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane has a molecular weight of 930.27 g/mol, XLogP of 9.01, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane is sourced from PubChem (CID 159048607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).