2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid

C25H28FN3O4 — CID 129459455

IUPAC2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)CN1C[C@@H](c2ccccc2F)[C@@]2(CCCCC(=O)N2)C1)c1ccccc1
InChIInChI=1S/C25H28FN3O4/c26-21-11-5-4-10-19(21)20-14-28(17-25(20)13-7-6-12-22(30)27-25)15-23(31)29(16-24(32)33)18-8-2-1-3-9-18/h1-5,8-11,20H,6-7,12-17H2,(H,27,30)(H,32,33)/t20-,25+/m0/s1
InChIKeyXNBNPZANJONAQK-NBGIEHNGSA-N
MW453.51 g/mol
LogP2.77
Rot. Bonds6

About 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid

2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid (PubChem CID 129459455) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid
PubChem CID129459455
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid
SMILESO=C(O)CN(C(=O)CN1C[C@@H](c2ccccc2F)[C@@]2(CCCCC(=O)N2)C1)c1ccccc1
InChIInChI=1S/C25H28FN3O4/c26-21-11-5-4-10-19(21)20-14-28(17-25(20)13-7-6-12-22(30)27-25)15-23(31)29(16-24(32)33)18-8-2-1-3-9-18/h1-5,8-11,20H,6-7,12-17H2,(H,27,30)(H,32,33)/t20-,25+/m0/s1
InChIKeyXNBNPZANJONAQK-NBGIEHNGSA-N
XLogP2.77
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid (CID 129459455) is 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid is O=C(O)CN(C(=O)CN1C[C@@H](c2ccccc2F)[C@@]2(CCCCC(=O)N2)C1)c1ccccc1.
What is the InChIKey of 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid?
The InChIKey is XNBNPZANJONAQK-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H28FN3O4/c26-21-11-5-4-10-19(21)20-14-28(17-25(20)13-7-6-12-22(30)27-25)15-23(31)29(16-24(32)33)18-8-2-1-3-9-18/h1-5,8-11,20H,6-7,12-17H2,(H,27,30)(H,32,33)/t20-,25+/m0/s1.
What are the key properties of 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid?
2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid has a molecular weight of 453.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[(4R,5S)-4-(2-fluorophenyl)-7-oxo-2,6-diazaspiro[4.6]undecan-2-yl]acetyl]anilino)acetic acid is sourced from PubChem (CID 129459455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).