azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane

C37H58ClF4N7O2 — CID 170594725

IUPACazepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane
SMILESCC.CC.CCC1c2nc(-c3cc(NC)c(Cl)c(C)c3C(F)(F)F)c(F)c3nc(OC)nc(c23)NCCNCCC1C.OCC1CCCNCC1
InChIInChI=1S/C26H31ClF4N6O.C7H15NO.2C2H6/c1-6-14-12(2)7-8-33-9-10-34-24-17-21(14)35-22(20(28)23(17)36-25(37-24)38-5)15-11-16(32-4)19(27)13(3)18(15)26(29,30)31;9-6-7-2-1-4-8-5-3-7;2*1-2/h11-12,14,32-33H,6-10H2,1-5H3,(H,34,36,37);7-9H,1-6H2;2*1-2H3
InChIKeyZUOOWUOTXUCARY-UHFFFAOYSA-N
MW744.36 g/mol
LogP8.82
Rot. Bonds5

About azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane

azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane (PubChem CID 170594725) has the molecular formula C37H58ClF4N7O2 and a molecular weight of 744.36 g/mol. Its IUPAC name is azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane.

Molecular Properties

Compound Nameazepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane
PubChem CID170594725
Molecular FormulaC37H58ClF4N7O2
Molecular Weight744.36 g/mol
Exact Mass743.43
IUPAC Nameazepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane
SMILESCC.CC.CCC1c2nc(-c3cc(NC)c(Cl)c(C)c3C(F)(F)F)c(F)c3nc(OC)nc(c23)NCCNCCC1C.OCC1CCCNCC1
InChIInChI=1S/C26H31ClF4N6O.C7H15NO.2C2H6/c1-6-14-12(2)7-8-33-9-10-34-24-17-21(14)35-22(20(28)23(17)36-25(37-24)38-5)15-11-16(32-4)19(27)13(3)18(15)26(29,30)31;9-6-7-2-1-4-8-5-3-7;2*1-2/h11-12,14,32-33H,6-10H2,1-5H3,(H,34,36,37);7-9H,1-6H2;2*1-2H3
InChIKeyZUOOWUOTXUCARY-UHFFFAOYSA-N
XLogP8.82
TPSA116.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.36
LogP ≤ 58.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane with MolForge

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Related Compounds

N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine;ethane;2-methylbutane;propane
CID 170594239
7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine;butane;ethane;methanol
CID 177041518
2-[[7-[5-Amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol;ethane
CID 177041866
N'-[7-[3-amino-2-chloro-4,5-difluoro-6-(trifluoromethyl)phenyl]-8-fluoro-2-methoxy-5-propylpyrido[4,3-d]pyrimidin-4-yl]-N-methylethane-1,2-diamine
CID 170594240
2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline
CID 170594726
2-[[7-[5-Amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol
CID 177041867

Frequently Asked Questions

What is the IUPAC name of azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane?
The IUPAC name of azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane (CID 170594725) is azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane.
What is the SMILES notation for azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane?
The canonical SMILES for azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane is CC.CC.CCC1c2nc(-c3cc(NC)c(Cl)c(C)c3C(F)(F)F)c(F)c3nc(OC)nc(c23)NCCNCCC1C.OCC1CCCNCC1.
What is the InChIKey of azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane?
The InChIKey is ZUOOWUOTXUCARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF4N6O.C7H15NO.2C2H6/c1-6-14-12(2)7-8-33-9-10-34-24-17-21(14)35-22(20(28)23(17)36-25(37-24)38-5)15-11-16(32-4)19(27)13(3)18(15)26(29,30)31;9-6-7-2-1-4-8-5-3-7;2*1-2/h11-12,14,32-33H,6-10H2,1-5H3,(H,34,36,37);7-9H,1-6H2;2*1-2H3.
What are the key properties of azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane?
azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane has a molecular weight of 744.36 g/mol, XLogP of 8.82, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-4-ylmethanol;2-chloro-5-(9-ethyl-13-fluoro-16-methoxy-8-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl)-N,3-dimethyl-4-(trifluoromethyl)aniline;ethane is sourced from PubChem (CID 170594725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).