(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C29H26FN7O3 — CID 129120967

IUPAC(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccc(O)cc2)N2C1=[N+]([O-])[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H26FN7O3/c1-34-28(39)25-26(31-19-12-14-20(38)15-13-19)35(33-27(25)36-22-5-3-6-23(22)37(40)29(34)36)16-17-8-10-18(11-9-17)21-4-2-7-24(30)32-21/h2,4,7-15,22-23,31,38H,3,5-6,16H2,1H3/t22-,23+/m0/s1
InChIKeyIKNTVXVXPZJPCO-XZOQPEGZSA-N
MW539.57 g/mol
LogP4.27
Rot. Bonds5

About (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 129120967) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID129120967
Molecular FormulaC29H26FN7O3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccc(O)cc2)N2C1=[N+]([O-])[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H26FN7O3/c1-34-28(39)25-26(31-19-12-14-20(38)15-13-19)35(33-27(25)36-22-5-3-6-23(22)37(40)29(34)36)16-17-8-10-18(11-9-17)21-4-2-7-24(30)32-21/h2,4,7-15,22-23,31,38H,3,5-6,16H2,1H3/t22-,23+/m0/s1
InChIKeyIKNTVXVXPZJPCO-XZOQPEGZSA-N
XLogP4.27
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 129120967) is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccc(O)cc2)N2C1=[N+]([O-])[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is IKNTVXVXPZJPCO-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-34-28(39)25-26(31-19-12-14-20(38)15-13-19)35(33-27(25)36-22-5-3-6-23(22)37(40)29(34)36)16-17-8-10-18(11-9-17)21-4-2-7-24(30)32-21/h2,4,7-15,22-23,31,38H,3,5-6,16H2,1H3/t22-,23+/m0/s1.
What are the key properties of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 539.57 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(4-hydroxyanilino)-8-methyl-10-oxido-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 129120967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).