N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide

C23H27FN4O5 — CID 166434529

IUPACN-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCn1cncc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)c2ccc(CO)c(F)c2)c1=O
InChIInChI=1S/C23H27FN4O5/c1-27-14-25-11-18(22(27)32)20(30)26-10-17-9-23(4-6-33-7-5-23)13-28(17)21(31)15-2-3-16(12-29)19(24)8-15/h2-3,8,11,14,17,29H,4-7,9-10,12-13H2,1H3,(H,26,30)
InChIKeyXWRMUTZQDHFROK-UHFFFAOYSA-N
MW458.49 g/mol
LogP0.85
Rot. Bonds5

About N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 166434529) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID166434529
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC NameN-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCn1cncc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)c2ccc(CO)c(F)c2)c1=O
InChIInChI=1S/C23H27FN4O5/c1-27-14-25-11-18(22(27)32)20(30)26-10-17-9-23(4-6-33-7-5-23)13-28(17)21(31)15-2-3-16(12-29)19(24)8-15/h2-3,8,11,14,17,29H,4-7,9-10,12-13H2,1H3,(H,26,30)
InChIKeyXWRMUTZQDHFROK-UHFFFAOYSA-N
XLogP0.85
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 166434529) is N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide is Cn1cncc(C(=O)NCC2CC3(CCOCC3)CN2C(=O)c2ccc(CO)c(F)c2)c1=O.
What is the InChIKey of N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is XWRMUTZQDHFROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5/c1-27-14-25-11-18(22(27)32)20(30)26-10-17-9-23(4-6-33-7-5-23)13-28(17)21(31)15-2-3-16(12-29)19(24)8-15/h2-3,8,11,14,17,29H,4-7,9-10,12-13H2,1H3,(H,26,30).
What are the key properties of N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide?
N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[3-fluoro-4-(hydroxymethyl)benzoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]methyl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 166434529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).