N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

C87H73F4N25O — CID 160742620

IUPACN-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
SMILESCCCN1CCC(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1.COc1ccccc1CNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2.FC(F)(F)c1ccc(CNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1.Fc1ccccc1CNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2
InChIInChI=1S/C22H15F3N6.C22H25N7.C22H18N6O.C21H15FN6/c23-22(24,25)14-5-3-13(4-6-14)10-28-21-29-11-17-15-7-9-26-12-18(15)30-20-16(19(17)31-21)2-1-8-27-20;1-2-10-29-11-6-15(7-12-29)26-22-25-13-18-16-5-9-23-14-19(16)27-21-17(20(18)28-22)4-3-8-24-21;1-29-19-7-3-2-5-14(19)11-25-22-26-12-17-15-8-10-23-13-18(15)27-21-16(20(17)28-22)6-4-9-24-21;22-17-6-2-1-4-13(17)10-25-21-26-11-16-14-7-9-23-12-18(14)27-20-15(19(16)28-21)5-3-8-24-20/h1-9,11-12H,10H2,(H,27,30)(H,28,29,31);3-5,8-9,13-15H,2,6-7,10-12H2,1H3,(H,24,27)(H,25,26,28);2-10,12-13H,11H2,1H3,(H,24,27)(H,25,26,28);1-9,11-12H,10H2,(H,24,27)(H,25,26,28)
InChIKeyRVTZGBLHZOQIIY-UHFFFAOYSA-N
MW1560.71 g/mol
LogP17.92
Rot. Bonds14

About N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (PubChem CID 160742620) has the molecular formula C87H73F4N25O and a molecular weight of 1560.71 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
PubChem CID160742620
Molecular FormulaC87H73F4N25O
Molecular Weight1560.71 g/mol
Exact Mass1559.64
IUPAC NameN-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
SMILESCCCN1CCC(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1.COc1ccccc1CNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2.FC(F)(F)c1ccc(CNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1.Fc1ccccc1CNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2
InChIInChI=1S/C22H15F3N6.C22H25N7.C22H18N6O.C21H15FN6/c23-22(24,25)14-5-3-13(4-6-14)10-28-21-29-11-17-15-7-9-26-12-18(15)30-20-16(19(17)31-21)2-1-8-27-20;1-2-10-29-11-6-15(7-12-29)26-22-25-13-18-16-5-9-23-14-19(16)27-21-17(20(18)28-22)4-3-8-24-21;1-29-19-7-3-2-5-14(19)11-25-22-26-12-17-15-8-10-23-13-18(15)27-21-16(20(17)28-22)6-4-9-24-21;22-17-6-2-1-4-13(17)10-25-21-26-11-16-14-7-9-23-12-18(14)27-20-15(19(16)28-21)5-3-8-24-20/h1-9,11-12H,10H2,(H,27,30)(H,28,29,31);3-5,8-9,13-15H,2,6-7,10-12H2,1H3,(H,24,27)(H,25,26,28);2-10,12-13H,11H2,1H3,(H,24,27)(H,25,26,28);1-9,11-12H,10H2,(H,24,27)(H,25,26,28)
InChIKeyRVTZGBLHZOQIIY-UHFFFAOYSA-N
XLogP17.92
TPSA314.95 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001560.71
LogP ≤ 517.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine with MolForge

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Related Compounds

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5-(4-(Bis(4-methoxybenzyl)amino)-6-methyl-1,3,5-triazin-2-YL)-N-(5-fluoro-6-methoxypyridin-3-YL)-2,4'-bipyridin-6-amine
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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (CID 160742620) is N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is CCCN1CCC(Nc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)CC1.COc1ccccc1CNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2.FC(F)(F)c1ccc(CNc2ncc3c(n2)-c2cccnc2Nc2cnccc2-3)cc1.Fc1ccccc1CNc1ncc2c(n1)-c1cccnc1Nc1cnccc1-2.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The InChIKey is RVTZGBLHZOQIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6.C22H25N7.C22H18N6O.C21H15FN6/c23-22(24,25)14-5-3-13(4-6-14)10-28-21-29-11-17-15-7-9-26-12-18(15)30-20-16(19(17)31-21)2-1-8-27-20;1-2-10-29-11-6-15(7-12-29)26-22-25-13-18-16-5-9-23-14-19(16)27-21-17(20(18)28-22)4-3-8-24-21;1-29-19-7-3-2-5-14(19)11-25-22-26-12-17-15-8-10-23-13-18(15)27-21-16(20(17)28-22)6-4-9-24-21;22-17-6-2-1-4-13(17)10-25-21-26-11-16-14-7-9-23-12-18(14)27-20-15(19(16)28-21)5-3-8-24-20/h1-9,11-12H,10H2,(H,27,30)(H,28,29,31);3-5,8-9,13-15H,2,6-7,10-12H2,1H3,(H,24,27)(H,25,26,28);2-10,12-13H,11H2,1H3,(H,24,27)(H,25,26,28);1-9,11-12H,10H2,(H,24,27)(H,25,26,28).
What are the key properties of N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine has a molecular weight of 1560.71 g/mol, XLogP of 17.92, 14 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[(2-methoxyphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-(1-propylpiperidin-4-yl)-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine;N-[[4-(trifluoromethyl)phenyl]methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is sourced from PubChem (CID 160742620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).