methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate

C29H30FNO5S — CID 144676785

IUPACmethyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc3c(c1C)CCCO3)-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C29H30FNO5S/c1-16-20-9-7-13-36-24(20)12-11-21(16)26-18(3)27-28-19(8-6-10-23(28)30)15-31(37(5,33)34)29(27)17(2)22(26)14-25(32)35-4/h6,8,10-12H,7,9,13-15H2,1-5H3
InChIKeyQRKQQDNYXXJFPT-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.41
Rot. Bonds4

About methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate

methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate (PubChem CID 144676785) has the molecular formula C29H30FNO5S and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate
PubChem CID144676785
Molecular FormulaC29H30FNO5S
Molecular Weight523.63 g/mol
Exact Mass523.18
IUPAC Namemethyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc3c(c1C)CCCO3)-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C29H30FNO5S/c1-16-20-9-7-13-36-24(20)12-11-21(16)26-18(3)27-28-19(8-6-10-23(28)30)15-31(37(5,33)34)29(27)17(2)22(26)14-25(32)35-4/h6,8,10-12H,7,9,13-15H2,1-5H3
InChIKeyQRKQQDNYXXJFPT-UHFFFAOYSA-N
XLogP5.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate?
The IUPAC name of methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate (CID 144676785) is methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate.
What is the SMILES notation for methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate?
The canonical SMILES for methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate is COC(=O)Cc1c(C)c2c(c(C)c1-c1ccc3c(c1C)CCCO3)-c1c(F)cccc1CN2S(C)(=O)=O.
What is the InChIKey of methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate?
The InChIKey is QRKQQDNYXXJFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO5S/c1-16-20-9-7-13-36-24(20)12-11-21(16)26-18(3)27-28-19(8-6-10-23(28)30)15-31(37(5,33)34)29(27)17(2)22(26)14-25(32)35-4/h6,8,10-12H,7,9,13-15H2,1-5H3.
What are the key properties of methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate?
methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate has a molecular weight of 523.63 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetate is sourced from PubChem (CID 144676785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).