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

C29H25BrFN7O2 — CID 42640622

IUPAC(11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(C(Br)c3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2O)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H25BrFN7O2/c1-36-28(40)24-26(33-20-6-2-3-10-22(20)39)38(35-27(24)37-21-9-4-8-19(21)34-29(36)37)25(30)17-14-12-16(13-15-17)18-7-5-11-23(31)32-18/h2-3,5-7,10-15,19,21,25,33,39H,4,8-9H2,1H3/t19-,21+,25?/m1/s1
InChIKeyBFTKNLXUTDUFLY-NHJXTLMQSA-N
MW602.47 g/mol
LogP5.66
Rot. Bonds5

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

(11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 42640622) has the molecular formula C29H25BrFN7O2 and a molecular weight of 602.47 g/mol. Its IUPAC name is (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID42640622
Molecular FormulaC29H25BrFN7O2
Molecular Weight602.47 g/mol
Exact Mass601.12
IUPAC Name(11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(nn(C(Br)c3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2O)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H25BrFN7O2/c1-36-28(40)24-26(33-20-6-2-3-10-22(20)39)38(35-27(24)37-21-9-4-8-19(21)34-29(36)37)25(30)17-14-12-16(13-15-17)18-7-5-11-23(31)32-18/h2-3,5-7,10-15,19,21,25,33,39H,4,8-9H2,1H3/t19-,21+,25?/m1/s1
InChIKeyBFTKNLXUTDUFLY-NHJXTLMQSA-N
XLogP5.66
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.47
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 42640622) is (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(C(Br)c3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2O)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is BFTKNLXUTDUFLY-NHJXTLMQSA-N. The full InChI is InChI=1S/C29H25BrFN7O2/c1-36-28(40)24-26(33-20-6-2-3-10-22(20)39)38(35-27(24)37-21-9-4-8-19(21)34-29(36)37)25(30)17-14-12-16(13-15-17)18-7-5-11-23(31)32-18/h2-3,5-7,10-15,19,21,25,33,39H,4,8-9H2,1H3/t19-,21+,25?/m1/s1.
What are the key properties of (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 602.47 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4-[bromo-[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-5-(2-hydroxyanilino)-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 42640622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).