(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one

C31H33FN4O2 — CID 145386418

IUPAC(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCc1ccnc(N[C@@H]2CC[C@@H]3[C@@H](C2)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]3/C=C/c2ccc(-c3cccc(F)c3)cn2)n1
InChIInChI=1S/C31H33FN4O2/c1-18-12-13-33-31(35-18)36-25-9-10-26-22(15-25)16-28-29(19(2)38-30(28)37)27(26)11-8-24-7-6-21(17-34-24)20-4-3-5-23(32)14-20/h3-8,11-14,17,19,22,25-29H,9-10,15-16H2,1-2H3,(H,33,35,36)/b11-8+/t19-,22+,25-,26-,27+,28-,29+/m1/s1
InChIKeyYJEODFGMMYWBOW-IBYBVDHSSA-N
MW512.63 g/mol
LogP6.09
Rot. Bonds5

About (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one

(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 145386418) has the molecular formula C31H33FN4O2 and a molecular weight of 512.63 g/mol. Its IUPAC name is (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID145386418
Molecular FormulaC31H33FN4O2
Molecular Weight512.63 g/mol
Exact Mass512.26
IUPAC Name(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCc1ccnc(N[C@@H]2CC[C@@H]3[C@@H](C2)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]3/C=C/c2ccc(-c3cccc(F)c3)cn2)n1
InChIInChI=1S/C31H33FN4O2/c1-18-12-13-33-31(35-18)36-25-9-10-26-22(15-25)16-28-29(19(2)38-30(28)37)27(26)11-8-24-7-6-21(17-34-24)20-4-3-5-23(32)14-20/h3-8,11-14,17,19,22,25-29H,9-10,15-16H2,1-2H3,(H,33,35,36)/b11-8+/t19-,22+,25-,26-,27+,28-,29+/m1/s1
InChIKeyYJEODFGMMYWBOW-IBYBVDHSSA-N
XLogP6.09
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (CID 145386418) is (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is Cc1ccnc(N[C@@H]2CC[C@@H]3[C@@H](C2)C[C@H]2C(=O)O[C@H](C)[C@H]2[C@H]3/C=C/c2ccc(-c3cccc(F)c3)cn2)n1.
What is the InChIKey of (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is YJEODFGMMYWBOW-IBYBVDHSSA-N. The full InChI is InChI=1S/C31H33FN4O2/c1-18-12-13-33-31(35-18)36-25-9-10-26-22(15-25)16-28-29(19(2)38-30(28)37)27(26)11-8-24-7-6-21(17-34-24)20-4-3-5-23(32)14-20/h3-8,11-14,17,19,22,25-29H,9-10,15-16H2,1-2H3,(H,33,35,36)/b11-8+/t19-,22+,25-,26-,27+,28-,29+/m1/s1.
What are the key properties of (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one?
(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 512.63 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-6-[(4-methylpyrimidin-2-yl)amino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 145386418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).