(11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C34H42FN7O3 — CID 156584837

IUPAC(11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)n1
InChIInChI=1S/C34H42FN7O3/c1-23(2)17-30-34(44)37-12-15-41-14-11-36-33(41)26-7-5-8-29(20-26)45-16-6-13-40(22-32(43)38-30)21-27-19-28(35)9-10-31(27)42-25(4)18-24(3)39-42/h5,7-11,14,18-20,23,30H,6,12-13,15-17,21-22H2,1-4H3,(H,37,44)(H,38,43)/t30-/m1/s1
InChIKeyAULCCSDQMKMJEM-SSEXGKCCSA-N
MW615.75 g/mol
LogP4.42
Rot. Bonds5

About (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

(11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 156584837) has the molecular formula C34H42FN7O3 and a molecular weight of 615.75 g/mol. Its IUPAC name is (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

Compound Name(11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
PubChem CID156584837
Molecular FormulaC34H42FN7O3
Molecular Weight615.75 g/mol
Exact Mass615.33
IUPAC Name(11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)n1
InChIInChI=1S/C34H42FN7O3/c1-23(2)17-30-34(44)37-12-15-41-14-11-36-33(41)26-7-5-8-29(20-26)45-16-6-13-40(22-32(43)38-30)21-27-19-28(35)9-10-31(27)42-25(4)18-24(3)39-42/h5,7-11,14,18-20,23,30H,6,12-13,15-17,21-22H2,1-4H3,(H,37,44)(H,38,43)/t30-/m1/s1
InChIKeyAULCCSDQMKMJEM-SSEXGKCCSA-N
XLogP4.42
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.75
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The IUPAC name of (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 156584837) is (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.
What is the SMILES notation for (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The canonical SMILES for (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is Cc1cc(C)n(-c2ccc(F)cc2CN2CCCOc3cccc(c3)-c3nccn3CCNC(=O)[C@@H](CC(C)C)NC(=O)C2)n1.
What is the InChIKey of (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The InChIKey is AULCCSDQMKMJEM-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H42FN7O3/c1-23(2)17-30-34(44)37-12-15-41-14-11-36-33(41)26-7-5-8-29(20-26)45-16-6-13-40(22-32(43)38-30)21-27-19-28(35)9-10-31(27)42-25(4)18-24(3)39-42/h5,7-11,14,18-20,23,30H,6,12-13,15-17,21-22H2,1-4H3,(H,37,44)(H,38,43)/t30-/m1/s1.
What are the key properties of (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
(11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 615.75 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-15-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 156584837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).