5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one

C18H18F6N6O3 — CID 163376823

IUPAC5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCC(=O)N1CCN2CC1
InChIInChI=1S/C18H18F6N6O3/c19-17(20,21)9-8-10(25)12-14-27-28-15(33-14)16(32,18(22,23)24)3-1-2-11(31)29-4-6-30(7-5-29)13(9)26-12/h8,32H,1-7,25H2
InChIKeyOJVGJDKUYNLFPA-UHFFFAOYSA-N
MW480.37 g/mol
LogP2.32
Rot. Bonds

About 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one

5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one (PubChem CID 163376823) has the molecular formula C18H18F6N6O3 and a molecular weight of 480.37 g/mol. Its IUPAC name is 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one.

Molecular Properties

Compound Name5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one
PubChem CID163376823
Molecular FormulaC18H18F6N6O3
Molecular Weight480.37 g/mol
Exact Mass480.13
IUPAC Name5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCC(=O)N1CCN2CC1
InChIInChI=1S/C18H18F6N6O3/c19-17(20,21)9-8-10(25)12-14-27-28-15(33-14)16(32,18(22,23)24)3-1-2-11(31)29-4-6-30(7-5-29)13(9)26-12/h8,32H,1-7,25H2
InChIKeyOJVGJDKUYNLFPA-UHFFFAOYSA-N
XLogP2.32
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one?
The IUPAC name of 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one (CID 163376823) is 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one.
What is the SMILES notation for 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one?
The canonical SMILES for 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCC(=O)N1CCN2CC1.
What is the InChIKey of 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one?
The InChIKey is OJVGJDKUYNLFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N6O3/c19-17(20,21)9-8-10(25)12-14-27-28-15(33-14)16(32,18(22,23)24)3-1-2-11(31)29-4-6-30(7-5-29)13(9)26-12/h8,32H,1-7,25H2.
What are the key properties of 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one?
5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one has a molecular weight of 480.37 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-hydroxy-3,11-bis(trifluoromethyl)-21-oxa-1,8,9,16,22-pentazatetracyclo[14.2.2.12,6.17,10]docosa-2(22),3,5,7,9-pentaen-15-one is sourced from PubChem (CID 163376823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).