17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one

C23H21F6N5O3 — CID 169136745

IUPAC17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCN(Cc1ccccc1)C(=O)C2
InChIInChI=1S/C23H21F6N5O3/c24-22(25,26)14-10-15(30)18-19-32-33-20(37-19)21(36,23(27,28)29)8-4-5-9-34(17(35)11-16(14)31-18)12-13-6-2-1-3-7-13/h1-3,6-7,10,36H,4-5,8-9,11-12,30H2
InChIKeyJXWXPLLYMFEFOA-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.24
Rot. Bonds2

About 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one

17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one (PubChem CID 169136745) has the molecular formula C23H21F6N5O3 and a molecular weight of 529.44 g/mol. Its IUPAC name is 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one.

Molecular Properties

Compound Name17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one
PubChem CID169136745
Molecular FormulaC23H21F6N5O3
Molecular Weight529.44 g/mol
Exact Mass529.15
IUPAC Name17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCN(Cc1ccccc1)C(=O)C2
InChIInChI=1S/C23H21F6N5O3/c24-22(25,26)14-10-15(30)18-19-32-33-20(37-19)21(36,23(27,28)29)8-4-5-9-34(17(35)11-16(14)31-18)12-13-6-2-1-3-7-13/h1-3,6-7,10,36H,4-5,8-9,11-12,30H2
InChIKeyJXWXPLLYMFEFOA-UHFFFAOYSA-N
XLogP4.24
TPSA118.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one with MolForge

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Related Compounds

17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169136836
(6R)-17-amino-12-[(3-cyclopropylphenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169136871
(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137399
(6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137010
(6R)-17-amino-12-(cyclopropylmethyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137123
(6R)-17-amino-12-(2,2-dimethylpropyl)-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137414
(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 163377299
(6R)-17-amino-12-[(5-cyclopropyl-2-fluorophenyl)methyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137267
17-amino-12-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
CID 169137052
21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol
CID 169137402
CID 162726841
CID 162726841
17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one;1-ethyl-4-fluorobenzene
CID 169137108

Frequently Asked Questions

What is the IUPAC name of 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one?
The IUPAC name of 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one (CID 169136745) is 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one.
What is the SMILES notation for 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one?
The canonical SMILES for 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCN(Cc1ccccc1)C(=O)C2.
What is the InChIKey of 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one?
The InChIKey is JXWXPLLYMFEFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O3/c24-22(25,26)14-10-15(30)18-19-32-33-20(37-19)21(36,23(27,28)29)8-4-5-9-34(17(35)11-16(14)31-18)12-13-6-2-1-3-7-13/h1-3,6-7,10,36H,4-5,8-9,11-12,30H2.
What are the key properties of 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one?
17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one has a molecular weight of 529.44 g/mol, XLogP of 4.24, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-amino-11-benzyl-6-hydroxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,11,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-12-one is sourced from PubChem (CID 169136745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).