(1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C30H33FN4O3 — CID 71754785

About (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 71754785) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 71754785
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC=C(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C30H33FN4O3/c1-32-25(18-34-15-20-13-23(17-34)26-3-2-4-29(37)35(26)16-20)14-28(36)30(38)27(32)19-33-11-9-22(10-12-33)21-5-7-24(31)8-6-21/h2-9,14,20,23,38H,10-13,15-19H2,1H3/t20-,23+/m1/s1
• InChIKey: GKZMRJMHDYDIGH-OFNKIYASSA-N
• XLogP: 3.30
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 71754785) is (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC=C(c2ccc(F)cc2)CC1.

What is the InChIKey of (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is GKZMRJMHDYDIGH-OFNKIYASSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-32-25(18-34-15-20-13-23(17-34)26-3-2-4-29(37)35(26)16-20)14-28(36)30(38)27(32)19-33-11-9-22(10-12-33)21-5-7-24(31)8-6-21/h2-9,14,20,23,38H,10-13,15-19H2,1H3/t20-,23+/m1/s1.

What are the key properties of (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 516.62 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 71754785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).