1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid

C30H29F3N2O6S — CID 147197707

About 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid

1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 147197707) has the molecular formula C30H29F3N2O6S and a molecular weight of 602.63 g/mol. Its IUPAC name is 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
• PubChem CID: 147197707
• Molecular Formula: C30H29F3N2O6S
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.17
• IUPAC Name: 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)N3CCC(C(=O)O)CC3)Oc3c(F)cc(-c4cccc(F)c4F)cc32)c1
• InChI: InChI=1S/C30H29F3N2O6S/c1-18-4-2-5-22(14-18)42(39,40)35-17-21(8-9-27(36)34-12-10-19(11-13-34)30(37)38)41-29-25(32)15-20(16-26(29)35)23-6-3-7-24(31)28(23)33/h2-7,14-16,19,21H,8-13,17H2,1H3,(H,37,38)/t21-/m0/s1
• InChIKey: CCRYFWCJRQNKAU-NRFANRHFSA-N
• XLogP: 5.14
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid (CID 147197707) is 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)N3CCC(C(=O)O)CC3)Oc3c(F)cc(-c4cccc(F)c4F)cc32)c1.

What is the InChIKey of 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid?

The InChIKey is CCRYFWCJRQNKAU-NRFANRHFSA-N. The full InChI is InChI=1S/C30H29F3N2O6S/c1-18-4-2-5-22(14-18)42(39,40)35-17-21(8-9-27(36)34-12-10-19(11-13-34)30(37)38)41-29-25(32)15-20(16-26(29)35)23-6-3-7-24(31)28(23)33/h2-7,14-16,19,21H,8-13,17H2,1H3,(H,37,38)/t21-/m0/s1.

What are the key properties of 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid?

1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 602.63 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S)-6-(2,3-difluorophenyl)-8-fluoro-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 147197707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).