[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone

C26H26ClF3N4O — CID 51704937

IUPAC[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@H]2CCCC[C@H]12
InChIInChI=1S/C26H26ClF3N4O/c1-14-12-13-33(19-9-5-4-7-16(14)19)25(35)22-20(27)24-31-21-17-8-3-2-6-15(17)10-11-18(21)23(26(28,29)30)34(24)32-22/h2-3,6,8,14,16,19H,4-5,7,9-13H2,1H3/t14-,16+,19-/m0/s1
InChIKeyYFRPAHVHGVANJV-GMBSWORKSA-N
MW502.97 g/mol
LogP6.21
Rot. Bonds1

About [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone

[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone (PubChem CID 51704937) has the molecular formula C26H26ClF3N4O and a molecular weight of 502.97 g/mol. Its IUPAC name is [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone.

Molecular Properties

Compound Name[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
PubChem CID51704937
Molecular FormulaC26H26ClF3N4O
Molecular Weight502.97 g/mol
Exact Mass502.17
IUPAC Name[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@H]2CCCC[C@H]12
InChIInChI=1S/C26H26ClF3N4O/c1-14-12-13-33(19-9-5-4-7-16(14)19)25(35)22-20(27)24-31-21-17-8-3-2-6-15(17)10-11-18(21)23(26(28,29)30)34(24)32-22/h2-3,6,8,14,16,19H,4-5,7,9-13H2,1H3/t14-,16+,19-/m0/s1
InChIKeyYFRPAHVHGVANJV-GMBSWORKSA-N
XLogP6.21
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The IUPAC name of [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone (CID 51704937) is [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone.
What is the SMILES notation for [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The canonical SMILES for [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone is C[C@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@H]2CCCC[C@H]12.
What is the InChIKey of [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
The InChIKey is YFRPAHVHGVANJV-GMBSWORKSA-N. The full InChI is InChI=1S/C26H26ClF3N4O/c1-14-12-13-33(19-9-5-4-7-16(14)19)25(35)22-20(27)24-31-21-17-8-3-2-6-15(17)10-11-18(21)23(26(28,29)30)34(24)32-22/h2-3,6,8,14,16,19H,4-5,7,9-13H2,1H3/t14-,16+,19-/m0/s1.
What are the key properties of [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone?
[(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone has a molecular weight of 502.97 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]methanone is sourced from PubChem (CID 51704937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).