2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline

C30H34F5N7O3 — CID 174177293

About 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline

2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 174177293) has the molecular formula C30H34F5N7O3 and a molecular weight of 635.64 g/mol. Its IUPAC name is 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 174177293
• Molecular Formula: C30H34F5N7O3
• Molecular Weight: 635.64 g/mol
• Exact Mass: 635.26
• IUPAC Name: 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(CN6CCOCC6)CC5)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C30H34F5N7O3/c1-15-21(30(33,34)35)17(11-18(36)22(15)31)24-23(32)25-20-26(42-6-5-37-12-19(42)16(2)45-27(20)38-24)40-28(39-25)44-14-29(3-4-29)13-41-7-9-43-10-8-41/h11,16,19,37H,3-10,12-14,36H2,1-2H3/t16-,19-/m0/s1
• InChIKey: JHTHYPDWKBUCLL-LPHOPBHVSA-N
• XLogP: 3.93
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	3.93
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 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline (CID 174177293) is 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(CN6CCOCC6)CC5)nc4c2F)N2CCNC[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is JHTHYPDWKBUCLL-LPHOPBHVSA-N. The full InChI is InChI=1S/C30H34F5N7O3/c1-15-21(30(33,34)35)17(11-18(36)22(15)31)24-23(32)25-20-26(42-6-5-37-12-19(42)16(2)45-27(20)38-24)40-28(39-25)44-14-29(3-4-29)13-41-7-9-43-10-8-41/h11,16,19,37H,3-10,12-14,36H2,1-2H3/t16-,19-/m0/s1.

What are the key properties of 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline?

2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 635.64 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(7S,8S)-13-fluoro-8-methyl-16-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 174177293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).