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

C29H27FN7O+ — CID 135567049

IUPAC(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one
SMILESCn1c2[n+](c3nn(Cc4ccc(-c5cccc(F)n5)cc4)c(Nc4ccccc4)c3c1=O)[C@H]1CCC[C@H]1N2
InChIInChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,31,34,38)/p+1/t22-,23+/m1/s1
InChIKeyKOZLRGUHLGFXOR-PKTZIBPZSA-O
MW508.58 g/mol
LogP4.53
Rot. Bonds5

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

(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one (PubChem CID 135567049) has the molecular formula C29H27FN7O+ and a molecular weight of 508.58 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one
PubChem CID135567049
Molecular FormulaC29H27FN7O+
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one
SMILESCn1c2[n+](c3nn(Cc4ccc(-c5cccc(F)n5)cc4)c(Nc4ccccc4)c3c1=O)[C@H]1CCC[C@H]1N2
InChIInChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,31,34,38)/p+1/t22-,23+/m1/s1
InChIKeyKOZLRGUHLGFXOR-PKTZIBPZSA-O
XLogP4.53
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one?
The IUPAC name of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one (CID 135567049) is (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one.
What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one?
The canonical SMILES for (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one is Cn1c2[n+](c3nn(Cc4ccc(-c5cccc(F)n5)cc4)c(Nc4ccccc4)c3c1=O)[C@H]1CCC[C@H]1N2.
What is the InChIKey of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one?
The InChIKey is KOZLRGUHLGFXOR-PKTZIBPZSA-O. The full InChI is InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,31,34,38)/p+1/t22-,23+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one?
(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one has a molecular weight of 508.58 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-3,4,8,10-tetraza-1-azoniatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5-trien-7-one is sourced from PubChem (CID 135567049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).