[(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite

C50H54FN5O4 — CID 170729699

About [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite

[(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite (PubChem CID 170729699) has the molecular formula C50H54FN5O4 and a molecular weight of 808.01 g/mol. Its IUPAC name is [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite.

Molecular Properties

• Compound Name: [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite
• PubChem CID: 170729699
• Molecular Formula: C50H54FN5O4
• Molecular Weight: 808.01 g/mol
• Exact Mass: 807.42
• IUPAC Name: [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite
• SMILES: C=C1NC(=O)CCC1N1Cc2cc3c(cc2C1=O)OC[C@@H]1CN(CC2CC4(CCN(c5ccc([C@@H]6c7ccc(OF)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C2)CCN31
• InChI: InChI=1S/C50H54FN5O4/c1-32-44(15-16-47(57)52-32)56-29-37-24-45-46(25-43(37)49(56)58)59-31-39-30-53(21-22-55(39)45)28-33-26-50(27-33)17-19-54(20-18-50)38-10-7-35(8-11-38)48-41(34-5-3-2-4-6-34)13-9-36-23-40(60-51)12-14-42(36)48/h2-8,10-12,14,23-25,33,39,41,44,48H,1,9,13,15-22,26-31H2,(H,52,57)/t39-,41+,44?,48-/m0/s1
• InChIKey: UIQUGKRFDHCGRD-MLONHHPLSA-N
• XLogP: 8.14
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.01
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite?

The IUPAC name of [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite (CID 170729699) is [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite.

What is the SMILES notation for [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite?

The canonical SMILES for [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite is C=C1NC(=O)CCC1N1Cc2cc3c(cc2C1=O)OC[C@@H]1CN(CC2CC4(CCN(c5ccc([C@@H]6c7ccc(OF)cc7CC[C@@H]6c6ccccc6)cc5)CC4)C2)CCN31.

What is the InChIKey of [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite?

The InChIKey is UIQUGKRFDHCGRD-MLONHHPLSA-N. The full InChI is InChI=1S/C50H54FN5O4/c1-32-44(15-16-47(57)52-32)56-29-37-24-45-46(25-43(37)49(56)58)59-31-39-30-53(21-22-55(39)45)28-33-26-50(27-33)17-19-54(20-18-50)38-10-7-35(8-11-38)48-41(34-5-3-2-4-6-34)13-9-36-23-40(60-51)12-14-42(36)48/h2-8,10-12,14,23-25,33,39,41,44,48H,1,9,13,15-22,26-31H2,(H,52,57)/t39-,41+,44?,48-/m0/s1.

What are the key properties of [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite?

[(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite has a molecular weight of 808.01 g/mol, XLogP of 8.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-5-[4-[2-[[(7S)-14-(2-methylidene-6-oxopiperidin-3-yl)-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-5-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite is sourced from PubChem (CID 170729699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).