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

C25H24FN5O — CID 46834319

IUPAC(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCc1c2c(cn1Cc1ccc(-c3cccc(F)n3)cc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C25H24FN5O/c1-15-23-18(24(32)29(2)25-28-20-6-3-7-21(20)31(23)25)14-30(15)13-16-9-11-17(12-10-16)19-5-4-8-22(26)27-19/h4-5,8-12,14,20-21H,3,6-7,13H2,1-2H3/t20-,21+/m1/s1
InChIKeyUVGQKOVFPIBGEX-RTWAWAEBSA-N
MW429.50 g/mol
LogP4.23
Rot. Bonds3

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

(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 46834319) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[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]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID46834319
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCc1c2c(cn1Cc1ccc(-c3cccc(F)n3)cc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C25H24FN5O/c1-15-23-18(24(32)29(2)25-28-20-6-3-7-21(20)31(23)25)14-30(15)13-16-9-11-17(12-10-16)19-5-4-8-22(26)27-19/h4-5,8-12,14,20-21H,3,6-7,13H2,1-2H3/t20-,21+/m1/s1
InChIKeyUVGQKOVFPIBGEX-RTWAWAEBSA-N
XLogP4.23
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[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]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 46834319) is (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[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]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[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]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is Cc1c2c(cn1Cc1ccc(-c3cccc(F)n3)cc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12.
What is the InChIKey of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is UVGQKOVFPIBGEX-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-15-23-18(24(32)29(2)25-28-20-6-3-7-21(20)31(23)25)14-30(15)13-16-9-11-17(12-10-16)19-5-4-8-22(26)27-19/h4-5,8-12,14,20-21H,3,6-7,13H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 429.50 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-3,8-dimethyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 46834319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).