(2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid

C30H35FN2O2 — CID 144676747

IUPAC(2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](CC(C)(C)C)C(=O)O)N(N)Cc2c(C)ccc(F)c2-3)cc1
InChIInChI=1S/C30H35FN2O2/c1-16-8-11-20(12-9-16)24-18(3)26-27-22(17(2)10-13-23(27)31)15-33(32)28(26)19(4)25(24)21(29(34)35)14-30(5,6)7/h8-13,21H,14-15,32H2,1-7H3,(H,34,35)/t21-/m0/s1
InChIKeyNUBYAFUFUOZKFP-NRFANRHFSA-N
MW474.62 g/mol
LogP7.19
Rot. Bonds4

About (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid

(2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid (PubChem CID 144676747) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid
PubChem CID144676747
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name(2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](CC(C)(C)C)C(=O)O)N(N)Cc2c(C)ccc(F)c2-3)cc1
InChIInChI=1S/C30H35FN2O2/c1-16-8-11-20(12-9-16)24-18(3)26-27-22(17(2)10-13-23(27)31)15-33(32)28(26)19(4)25(24)21(29(34)35)14-30(5,6)7/h8-13,21H,14-15,32H2,1-7H3,(H,34,35)/t21-/m0/s1
InChIKeyNUBYAFUFUOZKFP-NRFANRHFSA-N
XLogP7.19
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid?
The IUPAC name of (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid (CID 144676747) is (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid?
The canonical SMILES for (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](CC(C)(C)C)C(=O)O)N(N)Cc2c(C)ccc(F)c2-3)cc1.
What is the InChIKey of (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid?
The InChIKey is NUBYAFUFUOZKFP-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35FN2O2/c1-16-8-11-20(12-9-16)24-18(3)26-27-22(17(2)10-13-23(27)31)15-33(32)28(26)19(4)25(24)21(29(34)35)14-30(5,6)7/h8-13,21H,14-15,32H2,1-7H3,(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid?
(2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid has a molecular weight of 474.62 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-amino-10-fluoro-1,4,7-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 144676747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).