2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline

C29H34F5N7O3 — CID 170422336

IUPAC2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCCCN5CCOCC5)nc4c2F)NCC2CC(C[C@H](C)O3)N2)c1C(F)(F)F
InChIInChI=1S/C29H34F5N7O3/c1-14-10-16-11-17(37-16)13-36-26-20-25(39-28(40-26)43-7-3-4-41-5-8-42-9-6-41)23(31)24(38-27(20)44-14)18-12-19(35)22(30)15(2)21(18)29(32,33)34/h12,14,16-17,37H,3-11,13,35H2,1-2H3,(H,36,39,40)/t14-,16?,17?/m0/s1
InChIKeyUBFXEXXNKAJGRU-OOHWJJMZSA-N
MW623.63 g/mol
LogP4.29
Rot. Bonds6

About 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline

2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170422336) has the molecular formula C29H34F5N7O3 and a molecular weight of 623.63 g/mol. Its IUPAC name is 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
PubChem CID170422336
Molecular FormulaC29H34F5N7O3
Molecular Weight623.63 g/mol
Exact Mass623.26
IUPAC Name2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCCCN5CCOCC5)nc4c2F)NCC2CC(C[C@H](C)O3)N2)c1C(F)(F)F
InChIInChI=1S/C29H34F5N7O3/c1-14-10-16-11-17(37-16)13-36-26-20-25(39-28(40-26)43-7-3-4-41-5-8-42-9-6-41)23(31)24(38-27(20)44-14)18-12-19(35)22(30)15(2)21(18)29(32,33)34/h12,14,16-17,37H,3-11,13,35H2,1-2H3,(H,36,39,40)/t14-,16?,17?/m0/s1
InChIKeyUBFXEXXNKAJGRU-OOHWJJMZSA-N
XLogP4.29
TPSA119.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.63
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline (CID 170422336) is 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCCCN5CCOCC5)nc4c2F)NCC2CC(C[C@H](C)O3)N2)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?
The InChIKey is UBFXEXXNKAJGRU-OOHWJJMZSA-N. The full InChI is InChI=1S/C29H34F5N7O3/c1-14-10-16-11-17(37-16)13-36-26-20-25(39-28(40-26)43-7-3-4-41-5-8-42-9-6-41)23(31)24(38-27(20)44-14)18-12-19(35)22(30)15(2)21(18)29(32,33)34/h12,14,16-17,37H,3-11,13,35H2,1-2H3,(H,36,39,40)/t14-,16?,17?/m0/s1.
What are the key properties of 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline?
2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 623.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(8S)-13-fluoro-8-methyl-16-(3-morpholin-4-ylpropoxy)-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.14,6.014,18]nonadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170422336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).