benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C34H34ClFN2O5S — CID 118584025

IUPACbenzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1c(-c2ccc(Cl)cc2)c([C@H](OC(C)(C)C)C(=O)OCc2ccccc2)c(C)c2c1-c1ncc(F)cc1CN2S(C)(=O)=O
InChIInChI=1S/C34H34ClFN2O5S/c1-20-27(23-12-14-25(35)15-13-23)28(32(43-34(3,4)5)33(39)42-19-22-10-8-7-9-11-22)21(2)31-29(20)30-24(16-26(36)17-37-30)18-38(31)44(6,40)41/h7-17,32H,18-19H2,1-6H3/t32-/m0/s1
InChIKeyXUJUVCKDZDCWAI-YTTGMZPUSA-N
MW637.17 g/mol
LogP7.70
Rot. Bonds7

About benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118584025) has the molecular formula C34H34ClFN2O5S and a molecular weight of 637.17 g/mol. Its IUPAC name is benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118584025
Molecular FormulaC34H34ClFN2O5S
Molecular Weight637.17 g/mol
Exact Mass636.19
IUPAC Namebenzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1c(-c2ccc(Cl)cc2)c([C@H](OC(C)(C)C)C(=O)OCc2ccccc2)c(C)c2c1-c1ncc(F)cc1CN2S(C)(=O)=O
InChIInChI=1S/C34H34ClFN2O5S/c1-20-27(23-12-14-25(35)15-13-23)28(32(43-34(3,4)5)33(39)42-19-22-10-8-7-9-11-22)21(2)31-29(20)30-24(16-26(36)17-37-30)18-38(31)44(6,40)41/h7-17,32H,18-19H2,1-6H3/t32-/m0/s1
InChIKeyXUJUVCKDZDCWAI-YTTGMZPUSA-N
XLogP7.70
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.17
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118584025) is benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1c(-c2ccc(Cl)cc2)c([C@H](OC(C)(C)C)C(=O)OCc2ccccc2)c(C)c2c1-c1ncc(F)cc1CN2S(C)(=O)=O.
What is the InChIKey of benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is XUJUVCKDZDCWAI-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H34ClFN2O5S/c1-20-27(23-12-14-25(35)15-13-23)28(32(43-34(3,4)5)33(39)42-19-22-10-8-7-9-11-22)21(2)31-29(20)30-24(16-26(36)17-37-30)18-38(31)44(6,40)41/h7-17,32H,18-19H2,1-6H3/t32-/m0/s1.
What are the key properties of benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 637.17 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118584025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).