2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide

C28H31FN6O5 — CID 118417489

IUPAC2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide
SMILESCOc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc3[nH]ncc3c2)C(C)C)c1
InChIInChI=1S/C28H31FN6O5/c1-16(2)23(31-24(36)20-14-19(40-4)6-7-21(20)29)25(37)34-11-9-28(10-12-34)26(38)33(3)27(39)35(28)18-5-8-22-17(13-18)15-30-32-22/h5-8,13-16,23H,9-12H2,1-4H3,(H,30,32)(H,31,36)/t23-/m1/s1
InChIKeyOGQAHJHTXZWVBP-HSZRJFAPSA-N
MW550.59 g/mol
LogP2.92
Rot. Bonds6

About 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide

2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide (PubChem CID 118417489) has the molecular formula C28H31FN6O5 and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide
PubChem CID118417489
Molecular FormulaC28H31FN6O5
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide
SMILESCOc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc3[nH]ncc3c2)C(C)C)c1
InChIInChI=1S/C28H31FN6O5/c1-16(2)23(31-24(36)20-14-19(40-4)6-7-21(20)29)25(37)34-11-9-28(10-12-34)26(38)33(3)27(39)35(28)18-5-8-22-17(13-18)15-30-32-22/h5-8,13-16,23H,9-12H2,1-4H3,(H,30,32)(H,31,36)/t23-/m1/s1
InChIKeyOGQAHJHTXZWVBP-HSZRJFAPSA-N
XLogP2.92
TPSA127.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide?
The IUPAC name of 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide (CID 118417489) is 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide.
What is the SMILES notation for 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide?
The canonical SMILES for 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide is COc1ccc(F)c(C(=O)N[C@@H](C(=O)N2CCC3(CC2)C(=O)N(C)C(=O)N3c2ccc3[nH]ncc3c2)C(C)C)c1.
What is the InChIKey of 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide?
The InChIKey is OGQAHJHTXZWVBP-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31FN6O5/c1-16(2)23(31-24(36)20-14-19(40-4)6-7-21(20)29)25(37)34-11-9-28(10-12-34)26(38)33(3)27(39)35(28)18-5-8-22-17(13-18)15-30-32-22/h5-8,13-16,23H,9-12H2,1-4H3,(H,30,32)(H,31,36)/t23-/m1/s1.
What are the key properties of 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide?
2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide has a molecular weight of 550.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2R)-1-[1-(1H-indazol-5-yl)-3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-3-methyl-1-oxobutan-2-yl]-5-methoxybenzamide is sourced from PubChem (CID 118417489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).