3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline

C32H38F5N7O3 — CID 174177596

About 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline

3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline (PubChem CID 174177596) has the molecular formula C32H38F5N7O3 and a molecular weight of 663.69 g/mol. Its IUPAC name is 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline
• PubChem CID: 174177596
• Molecular Formula: C32H38F5N7O3
• Molecular Weight: 663.69 g/mol
• Exact Mass: 663.30
• IUPAC Name: 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline
• SMILES: CC[C@@H]1CN2c3nc(OCC4CCC5N4CCOC5(C)C)nc4c(F)c(-c5cc(N)cc(F)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1
• InChI: InChI=1S/C32H38F5N7O3/c1-5-17-13-44-21(12-39-17)15(2)47-29-23-27(25(34)26(40-29)19-10-16(38)11-20(33)24(19)32(35,36)37)41-30(42-28(23)44)45-14-18-6-7-22-31(3,4)46-9-8-43(18)22/h10-11,15,17-18,21-22,39H,5-9,12-14,38H2,1-4H3/t15-,17+,18?,21-,22?/m0/s1
• InChIKey: SWCCWODXUTYHES-FQIZCSMOSA-N
• XLogP: 4.93
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline?

The IUPAC name of 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline (CID 174177596) is 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline is CC[C@@H]1CN2c3nc(OCC4CCC5N4CCOC5(C)C)nc4c(F)c(-c5cc(N)cc(F)c5C(F)(F)F)nc(c34)O[C@@H](C)[C@@H]2CN1.

What is the InChIKey of 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline?

The InChIKey is SWCCWODXUTYHES-FQIZCSMOSA-N. The full InChI is InChI=1S/C32H38F5N7O3/c1-5-17-13-44-21(12-39-17)15(2)47-29-23-27(25(34)26(40-29)19-10-16(38)11-20(33)24(19)32(35,36)37)41-30(42-28(23)44)45-14-18-6-7-22-31(3,4)46-9-8-43(18)22/h10-11,15,17-18,21-22,39H,5-9,12-14,38H2,1-4H3/t15-,17+,18?,21-,22?/m0/s1.

What are the key properties of 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline?

3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 663.69 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,8S)-16-[(1,1-dimethyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-yl)methoxy]-4-ethyl-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-5-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 174177596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).