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

C38H35FN2O5S2 — CID 46904384

IUPAC(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4F)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C38H35FN2O5S2/c1-25-14-18-28(19-15-25)47(43,44)40-24-33-36(22-35(40)31-12-7-9-27-8-3-4-10-30(27)31)41(48(45,46)29-20-16-26(2)17-21-29)37(23-38(33)42)32-11-5-6-13-34(32)39/h3-21,33,35-37H,22-24H2,1-2H3/t33-,35+,36+,37+/m1/s1
InChIKeyMXXYGFOYXWYZRO-ZSFNTTHQSA-N
MW682.84 g/mol
LogP7.12
Rot. Bonds6

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

(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 46904384) has the molecular formula C38H35FN2O5S2 and a molecular weight of 682.84 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID46904384
Molecular FormulaC38H35FN2O5S2
Molecular Weight682.84 g/mol
Exact Mass682.20
IUPAC Name(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4F)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C38H35FN2O5S2/c1-25-14-18-28(19-15-25)47(43,44)40-24-33-36(22-35(40)31-12-7-9-27-8-3-4-10-30(27)31)41(48(45,46)29-20-16-26(2)17-21-29)37(23-38(33)42)32-11-5-6-13-34(32)39/h3-21,33,35-37H,22-24H2,1-2H3/t33-,35+,36+,37+/m1/s1
InChIKeyMXXYGFOYXWYZRO-ZSFNTTHQSA-N
XLogP7.12
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-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)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 46904384) is (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-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)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4F)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2cccc3ccccc23)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is MXXYGFOYXWYZRO-ZSFNTTHQSA-N. The full InChI is InChI=1S/C38H35FN2O5S2/c1-25-14-18-28(19-15-25)47(43,44)40-24-33-36(22-35(40)31-12-7-9-27-8-3-4-10-30(27)31)41(48(45,46)29-20-16-26(2)17-21-29)37(23-38(33)42)32-11-5-6-13-34(32)39/h3-21,33,35-37H,22-24H2,1-2H3/t33-,35+,36+,37+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 682.84 g/mol, XLogP of 7.12, 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)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 46904384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).