(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

C35H35FN2O5S2 — CID 51359285

IUPAC(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2ccccc2F)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H35FN2O5S2/c1-23-8-14-26(15-9-23)32-20-33-30(22-37(32)44(40,41)27-16-10-24(2)11-17-27)35(39)21-34(29-6-4-5-7-31(29)36)38(33)45(42,43)28-18-12-25(3)13-19-28/h4-19,30,32-34H,20-22H2,1-3H3/t30-,32+,33+,34+/m1/s1
InChIKeyMEYMNCLRBOZUTL-ZQTBNDFDSA-N
MW646.81 g/mol
LogP6.28
Rot. Bonds6

About (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359285) has the molecular formula C35H35FN2O5S2 and a molecular weight of 646.81 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID51359285
Molecular FormulaC35H35FN2O5S2
Molecular Weight646.81 g/mol
Exact Mass646.20
IUPAC Name(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2ccccc2F)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H35FN2O5S2/c1-23-8-14-26(15-9-23)32-20-33-30(22-37(32)44(40,41)27-16-10-24(2)11-17-27)35(39)21-34(29-6-4-5-7-31(29)36)38(33)45(42,43)28-18-12-25(3)13-19-28/h4-19,30,32-34H,20-22H2,1-3H3/t30-,32+,33+,34+/m1/s1
InChIKeyMEYMNCLRBOZUTL-ZQTBNDFDSA-N
XLogP6.28
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359285) is (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.
What is the SMILES notation for (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2ccccc2F)N3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is MEYMNCLRBOZUTL-ZQTBNDFDSA-N. The full InChI is InChI=1S/C35H35FN2O5S2/c1-23-8-14-26(15-9-23)32-20-33-30(22-37(32)44(40,41)27-16-10-24(2)11-17-27)35(39)21-34(29-6-4-5-7-31(29)36)38(33)45(42,43)28-18-12-25(3)13-19-28/h4-19,30,32-34H,20-22H2,1-3H3/t30-,32+,33+,34+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 646.81 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-7-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 51359285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).