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

C29H25BrFN7O — CID 42622947

IUPAC(11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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(-c4ccc(F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H25BrFN7O/c1-36-28(39)24-26(33-20-6-3-2-4-7-20)38(35-27(24)37-23-9-5-8-22(23)34-29(36)37)25(30)18-12-10-17(11-13-18)21-15-14-19(31)16-32-21/h2-4,6-7,10-16,22-23,25,33H,5,8-9H2,1H3/t22-,23+,25?/m1/s1
InChIKeyYVJQTIDDJPZQLQ-QRKINALSSA-N
MW586.47 g/mol
LogP5.95
Rot. Bonds5

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

(11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 42622947) has the molecular formula C29H25BrFN7O and a molecular weight of 586.47 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID42622947
Molecular FormulaC29H25BrFN7O
Molecular Weight586.47 g/mol
Exact Mass585.13
IUPAC Name(11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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(-c4ccc(F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C29H25BrFN7O/c1-36-28(39)24-26(33-20-6-3-2-4-7-20)38(35-27(24)37-23-9-5-8-22(23)34-29(36)37)25(30)18-12-10-17(11-13-18)21-15-14-19(31)16-32-21/h2-4,6-7,10-16,22-23,25,33H,5,8-9H2,1H3/t22-,23+,25?/m1/s1
InChIKeyYVJQTIDDJPZQLQ-QRKINALSSA-N
XLogP5.95
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[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)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 42622947) is (11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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(-c4ccc(F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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 YVJQTIDDJPZQLQ-QRKINALSSA-N. The full InChI is InChI=1S/C29H25BrFN7O/c1-36-28(39)24-26(33-20-6-3-2-4-7-20)38(35-27(24)37-23-9-5-8-22(23)34-29(36)37)25(30)18-12-10-17(11-13-18)21-15-14-19(31)16-32-21/h2-4,6-7,10-16,22-23,25,33H,5,8-9H2,1H3/t22-,23+,25?/m1/s1.
What are the key properties of (11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
(11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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 586.47 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-4-[bromo-[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-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 42622947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).