(13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one

C22H15F7N4O3 — CID 169137226

IUPAC(13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccc1F)C/C=C/CCC2=O
InChIInChI=1S/C22H15F7N4O3/c23-13-7-6-10-4-2-1-3-5-15(34)16-12(21(24,25)26)9-14(30)17(31-16)18-32-33-19(36-18)20(35,11(13)8-10)22(27,28)29/h1-2,6-9,35H,3-5,30H2/b2-1+
InChIKeyNOOXMZMGYGXNBQ-OWOJBTEDSA-N
MW516.37 g/mol
LogP4.75
Rot. Bonds

About (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one

(13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one (PubChem CID 169137226) has the molecular formula C22H15F7N4O3 and a molecular weight of 516.37 g/mol. Its IUPAC name is (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one.

Molecular Properties

Compound Name(13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one
PubChem CID169137226
Molecular FormulaC22H15F7N4O3
Molecular Weight516.37 g/mol
Exact Mass516.10
IUPAC Name(13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccc1F)C/C=C/CCC2=O
InChIInChI=1S/C22H15F7N4O3/c23-13-7-6-10-4-2-1-3-5-15(34)16-12(21(24,25)26)9-14(30)17(31-16)18-32-33-19(36-18)20(35,11(13)8-10)22(27,28)29/h1-2,6-9,35H,3-5,30H2/b2-1+
InChIKeyNOOXMZMGYGXNBQ-OWOJBTEDSA-N
XLogP4.75
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one with MolForge

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Related Compounds

23-amino-8-fluoro-17,17-dimethyl-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol
CID 163377267
(15R)-23-amino-8-methoxy-6,21-bis(trifluoromethyl)-26-oxa-3,4,19,24-tetrazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol
CID 163377301
(9Z)-17-amino-13-methyl-15-(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-6-one
CID 163377307
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
tert-butyl N-[(12Z,15R)-8-fluoro-6-hydroxy-15-methyl-6,18-bis(trifluoromethyl)-16,23-dioxa-3,4,21-triazatetracyclo[15.3.1.12,5.17,11]tricosa-1(20),2,4,7,9,11(22),12,17(21),18-nonaen-20-yl]carbamate
CID 162726883
(6R,12R)-17-amino-6-hydroxy-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-9-one;hydrochloride
CID 163559738
(15R)-23-amino-6,21-bis(trifluoromethyl)-26-oxa-3,4,8,19,24-pentazapentacyclo[18.3.1.12,5.17,11.015,19]hexacosa-1(23),2,4,7,9,11(25),20(24),21-octaen-6-ol
CID 163376781
(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-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
17-amino-13-oxo-6,15-bis(trifluoromethyl)-19-oxa-13λ4-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162726653
17-amino-6,13-dimethyl-15-(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 163376947
(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

Frequently Asked Questions

What is the IUPAC name of (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one?
The IUPAC name of (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one (CID 169137226) is (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one.
What is the SMILES notation for (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one?
The canonical SMILES for (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)c1cc(ccc1F)C/C=C/CCC2=O.
What is the InChIKey of (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one?
The InChIKey is NOOXMZMGYGXNBQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H15F7N4O3/c23-13-7-6-10-4-2-1-3-5-15(34)16-12(21(24,25)26)9-14(30)17(31-16)18-32-33-19(36-18)20(35,11(13)8-10)22(27,28)29/h1-2,6-9,35H,3-5,30H2/b2-1+.
What are the key properties of (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one?
(13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one has a molecular weight of 516.37 g/mol, XLogP of 4.75, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-21-amino-8-fluoro-6-hydroxy-6,19-bis(trifluoromethyl)-24-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.17,11]tetracosa-1(21),2,4,7,9,11(23),13,18(22),19-nonaen-17-one is sourced from PubChem (CID 169137226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).