2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C42H51FN9O6+ — CID 166472325

IUPAC2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCC(C)Oc1cc2nn(C3CCCCC3)cc2cc1C(=O)NC1=CC=C[N+]2(CC2)C1=O.CN1CCC(c2cc3c(cc2F)c(N2CCC(=O)NC2=O)nn3C)C(O)C1
InChIInChI=1S/C24H28N4O3.C18H22FN5O3/c1-16(2)31-22-14-21-17(15-27(26-21)18-7-4-3-5-8-18)13-19(22)23(29)25-20-9-6-10-28(11-12-28)24(20)30;1-22-5-3-10(15(25)9-22)11-8-14-12(7-13(11)19)17(21-23(14)2)24-6-4-16(26)20-18(24)27/h6,9-10,13-16,18H,3-5,7-8,11-12H2,1-2H3;7-8,10,15,25H,3-6,9H2,1-2H3,(H,20,26,27)/p+1
InChIKeyAVWJUZCTPLERQM-UHFFFAOYSA-O
MW796.93 g/mol
LogP4.77
Rot. Bonds7

About 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 166472325) has the molecular formula C42H51FN9O6+ and a molecular weight of 796.93 g/mol. Its IUPAC name is 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID166472325
Molecular FormulaC42H51FN9O6+
Molecular Weight796.93 g/mol
Exact Mass796.39
IUPAC Name2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCC(C)Oc1cc2nn(C3CCCCC3)cc2cc1C(=O)NC1=CC=C[N+]2(CC2)C1=O.CN1CCC(c2cc3c(cc2F)c(N2CCC(=O)NC2=O)nn3C)C(O)C1
InChIInChI=1S/C24H28N4O3.C18H22FN5O3/c1-16(2)31-22-14-21-17(15-27(26-21)18-7-4-3-5-8-18)13-19(22)23(29)25-20-9-6-10-28(11-12-28)24(20)30;1-22-5-3-10(15(25)9-22)11-8-14-12(7-13(11)19)17(21-23(14)2)24-6-4-16(26)20-18(24)27/h6,9-10,13-16,18H,3-5,7-8,11-12H2,1-2H3;7-8,10,15,25H,3-6,9H2,1-2H3,(H,20,26,27)/p+1
InChIKeyAVWJUZCTPLERQM-UHFFFAOYSA-O
XLogP4.77
TPSA163.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.93
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 166472325) is 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is CC(C)Oc1cc2nn(C3CCCCC3)cc2cc1C(=O)NC1=CC=C[N+]2(CC2)C1=O.CN1CCC(c2cc3c(cc2F)c(N2CCC(=O)NC2=O)nn3C)C(O)C1.
What is the InChIKey of 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is AVWJUZCTPLERQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O3.C18H22FN5O3/c1-16(2)31-22-14-21-17(15-27(26-21)18-7-4-3-5-8-18)13-19(22)23(29)25-20-9-6-10-28(11-12-28)24(20)30;1-22-5-3-10(15(25)9-22)11-8-14-12(7-13(11)19)17(21-23(14)2)24-6-4-16(26)20-18(24)27/h6,9-10,13-16,18H,3-5,7-8,11-12H2,1-2H3;7-8,10,15,25H,3-6,9H2,1-2H3,(H,20,26,27)/p+1.
What are the key properties of 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 796.93 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(8-oxo-3-azoniaspiro[2.5]octa-4,6-dien-7-yl)-6-propan-2-yloxyindazole-5-carboxamide;1-[5-fluoro-6-(3-hydroxy-1-methylpiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 166472325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).