(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H33FN2O6S — CID 118563147

IUPAC(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc3c(c2)NCCO3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C30H33FN2O6S/c1-16-23(18-10-11-22-21(14-18)32-12-13-38-22)25(28(29(34)35)39-30(3,4)5)17(2)27-24(16)26-19(8-7-9-20(26)31)15-33(27)40(6,36)37/h7-11,14,28,32H,12-13,15H2,1-6H3,(H,34,35)/t28-/m0/s1
InChIKeyQEXDNYAZAHTNKX-NDEPHWFRSA-N
MW568.67 g/mol
LogP5.80
Rot. Bonds5

About (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563147) has the molecular formula C30H33FN2O6S and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563147
Molecular FormulaC30H33FN2O6S
Molecular Weight568.67 g/mol
Exact Mass568.20
IUPAC Name(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc3c(c2)NCCO3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C30H33FN2O6S/c1-16-23(18-10-11-22-21(14-18)32-12-13-38-22)25(28(29(34)35)39-30(3,4)5)17(2)27-24(16)26-19(8-7-9-20(26)31)15-33(27)40(6,36)37/h7-11,14,28,32H,12-13,15H2,1-6H3,(H,34,35)/t28-/m0/s1
InChIKeyQEXDNYAZAHTNKX-NDEPHWFRSA-N
XLogP5.80
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[4-(3,4-Dimethylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380383
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380417
(2S)-2-tert-butoxy-2-[10-fluoro-2-(4-methoxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563141
(2S)-2-tert-butoxy-2-(2-chroman-6-yl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl)acetic acid
CID 118563144
(2S)-2-tert-butoxy-2-[10-fluoro-1,4-dimethyl-2-(5-methylchroman-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563150
(2S)-2-tert-butoxy-2-[8-methoxy-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583909
(2S)-2-tert-butoxy-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]acetic acid
CID 118584037
(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
CID 154585727
2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoic acid
CID 25192445
methyl 2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-4-(trifluoromethyl)phenyl]-2-hydroxypropanoate
CID 67282675
(2S)-2-[4-(4-fluoro-3-methylphenyl)-3-(methanesulfonamido)-2,5-dimethyl-6-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71575826
2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-[(E)-2-(4-fluorophenyl)ethenyl]-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71575829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563147) is (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc3c(c2)NCCO3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O.
What is the InChIKey of (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QEXDNYAZAHTNKX-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33FN2O6S/c1-16-23(18-10-11-22-21(14-18)32-12-13-38-22)25(28(29(34)35)39-30(3,4)5)17(2)27-24(16)26-19(8-7-9-20(26)31)15-33(27)40(6,36)37/h7-11,14,28,32H,12-13,15H2,1-6H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 568.67 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).