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

C24H21ClFN5O — CID 46830566

IUPAC(11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2cn(Cc3ccc(-c4cccc(F)n4)cc3)c(Cl)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C24H21ClFN5O/c1-29-23(32)16-13-30(22(25)21(16)31-19-6-2-5-18(19)28-24(29)31)12-14-8-10-15(11-9-14)17-4-3-7-20(26)27-17/h3-4,7-11,13,18-19H,2,5-6,12H2,1H3/t18-,19+/m1/s1
InChIKeyADYLDYDSFBRVEW-MOPGFXCFSA-N
MW449.92 g/mol
LogP4.57
Rot. Bonds3

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

(11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 46830566) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is (11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-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)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID46830566
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name(11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2cn(Cc3ccc(-c4cccc(F)n4)cc3)c(Cl)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C24H21ClFN5O/c1-29-23(32)16-13-30(22(25)21(16)31-19-6-2-5-18(19)28-24(29)31)12-14-8-10-15(11-9-14)17-4-3-7-20(26)27-17/h3-4,7-11,13,18-19H,2,5-6,12H2,1H3/t18-,19+/m1/s1
InChIKeyADYLDYDSFBRVEW-MOPGFXCFSA-N
XLogP4.57
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-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)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-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)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 46830566) is (11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-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)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-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)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2cn(Cc3ccc(-c4cccc(F)n4)cc3)c(Cl)c2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is ADYLDYDSFBRVEW-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-29-23(32)16-13-30(22(25)21(16)31-19-6-2-5-18(19)28-24(29)31)12-14-8-10-15(11-9-14)17-4-3-7-20(26)27-17/h3-4,7-11,13,18-19H,2,5-6,12H2,1H3/t18-,19+/m1/s1.
What are the key properties of (11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 449.92 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-3-chloro-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 46830566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).