[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid

C24H32F3N3O6 — CID 155858088

About [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid

[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155858088) has the molecular formula C24H32F3N3O6 and a molecular weight of 515.53 g/mol. Its IUPAC name is [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155858088
• Molecular Formula: C24H32F3N3O6
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.22
• IUPAC Name: [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(=O)N2CC[C@H]3N(C)CC[C@@]3(C(=O)N3CCOCC3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H31N3O4.C2HF3O2/c1-23-11-8-22(21(27)25-13-15-29-16-14-25)9-12-24(10-7-19(22)23)20(26)17-3-5-18(28-2)6-4-17;3-2(4,5)1(6)7/h3-6,19H,7-16H2,1-2H3;(H,6,7)/t19-,22-;/m1./s1
• InChIKey: NMFIFMPAQDITOT-JENXBZAWSA-N
• XLogP: 2.11
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155858088) is [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)N2CC[C@H]3N(C)CC[C@@]3(C(=O)N3CCOCC3)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NMFIFMPAQDITOT-JENXBZAWSA-N. The full InChI is InChI=1S/C22H31N3O4.C2HF3O2/c1-23-11-8-22(21(27)25-13-15-29-16-14-25)9-12-24(10-7-19(22)23)20(26)17-3-5-18(28-2)6-4-17;3-2(4,5)1(6)7/h3-6,19H,7-16H2,1-2H3;(H,6,7)/t19-,22-;/m1./s1.

What are the key properties of [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid?

[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 515.53 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).