5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one

C45H49FN4O3 — CID 170729907

IUPAC5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one
SMILESCOc1cc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)NC6)C3)c(F)cc1C1c2ccccc2CCC1c1ccccc1
InChIInChI=1S/C45H49FN4O3/c1-52-41-22-39(38(46)20-37(41)43-34-10-6-5-9-31(34)11-12-35(43)30-7-3-2-4-8-30)49-15-13-45(14-16-49)23-29(24-45)26-48-17-18-50-33(27-48)28-53-42-21-36-32(19-40(42)50)25-47-44(36)51/h2-10,19-22,29,33,35,43H,11-18,23-28H2,1H3,(H,47,51)
InChIKeyKLBCGPXNXCWINK-UHFFFAOYSA-N
MW712.91 g/mol
LogP7.52
Rot. Bonds6

About 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one

5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one (PubChem CID 170729907) has the molecular formula C45H49FN4O3 and a molecular weight of 712.91 g/mol. Its IUPAC name is 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one.

Molecular Properties

Compound Name5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one
PubChem CID170729907
Molecular FormulaC45H49FN4O3
Molecular Weight712.91 g/mol
Exact Mass712.38
IUPAC Name5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one
SMILESCOc1cc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)NC6)C3)c(F)cc1C1c2ccccc2CCC1c1ccccc1
InChIInChI=1S/C45H49FN4O3/c1-52-41-22-39(38(46)20-37(41)43-34-10-6-5-9-31(34)11-12-35(43)30-7-3-2-4-8-30)49-15-13-45(14-16-49)23-29(24-45)26-48-17-18-50-33(27-48)28-53-42-21-36-32(19-40(42)50)25-47-44(36)51/h2-10,19-22,29,33,35,43H,11-18,23-28H2,1H3,(H,47,51)
InChIKeyKLBCGPXNXCWINK-UHFFFAOYSA-N
XLogP7.52
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.91
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one?
The IUPAC name of 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one (CID 170729907) is 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one.
What is the SMILES notation for 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one?
The canonical SMILES for 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one is COc1cc(N2CCC3(CC2)CC(CN2CCN4c5cc6c(cc5OCC4C2)C(=O)NC6)C3)c(F)cc1C1c2ccccc2CCC1c1ccccc1.
What is the InChIKey of 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one?
The InChIKey is KLBCGPXNXCWINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN4O3/c1-52-41-22-39(38(46)20-37(41)43-34-10-6-5-9-31(34)11-12-35(43)30-7-3-2-4-8-30)49-15-13-45(14-16-49)23-29(24-45)26-48-17-18-50-33(27-48)28-53-42-21-36-32(19-40(42)50)25-47-44(36)51/h2-10,19-22,29,33,35,43H,11-18,23-28H2,1H3,(H,47,51).
What are the key properties of 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one?
5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one has a molecular weight of 712.91 g/mol, XLogP of 7.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[2-fluoro-5-methoxy-4-(2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-13-one is sourced from PubChem (CID 170729907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).