5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

C29H33F6N7O2 — CID 170421981

IUPAC5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
SMILESC=CC1C[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OCN4CCC[C@@H](F)C4)nc(c23)NCCN1
InChIInChI=1S/C29H33F6N7O2/c1-4-17-10-14(2)44-27-20-25(23(32)24(39-27)18-11-19(36)22(31)15(3)21(18)29(33,34)35)40-28(41-26(20)38-8-7-37-17)43-13-42-9-5-6-16(30)12-42/h4,11,14,16-17,37H,1,5-10,12-13,36H2,2-3H3,(H,38,40,41)/t14-,16+,17?/m0/s1
InChIKeyIWMJMKDFQNVKFD-NOYLFRNESA-N
MW625.62 g/mol
LogP5.38
Rot. Bonds5

About 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170421981) has the molecular formula C29H33F6N7O2 and a molecular weight of 625.62 g/mol. Its IUPAC name is 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
PubChem CID170421981
Molecular FormulaC29H33F6N7O2
Molecular Weight625.62 g/mol
Exact Mass625.26
IUPAC Name5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
SMILESC=CC1C[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OCN4CCC[C@@H](F)C4)nc(c23)NCCN1
InChIInChI=1S/C29H33F6N7O2/c1-4-17-10-14(2)44-27-20-25(23(32)24(39-27)18-11-19(36)22(31)15(3)21(18)29(33,34)35)40-28(41-26(20)38-8-7-37-17)43-13-42-9-5-6-16(30)12-42/h4,11,14,16-17,37H,1,5-10,12-13,36H2,2-3H3,(H,38,40,41)/t14-,16+,17?/m0/s1
InChIKeyIWMJMKDFQNVKFD-NOYLFRNESA-N
XLogP5.38
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 170421981) is 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is C=CC1C[C@H](C)Oc2nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c3nc(OCN4CCC[C@@H](F)C4)nc(c23)NCCN1.
What is the InChIKey of 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The InChIKey is IWMJMKDFQNVKFD-NOYLFRNESA-N. The full InChI is InChI=1S/C29H33F6N7O2/c1-4-17-10-14(2)44-27-20-25(23(32)24(39-27)18-11-19(36)22(31)15(3)21(18)29(33,34)35)40-28(41-26(20)38-8-7-37-17)43-13-42-9-5-6-16(30)12-42/h4,11,14,16-17,37H,1,5-10,12-13,36H2,2-3H3,(H,38,40,41)/t14-,16+,17?/m0/s1.
What are the key properties of 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 625.62 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8S)-6-ethenyl-13-fluoro-16-[[(3R)-3-fluoropiperidin-1-yl]methoxy]-8-methyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170421981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).