2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one

C24H31FN4O4 — CID 121225838

IUPAC2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(CC3NC(=O)C4COCCC4N3)C2=O)CC1
InChIInChI=1S/C24H31FN4O4/c25-17-3-1-15(2-4-17)22(30)16-5-9-28(10-6-16)20-7-11-29(24(20)32)13-21-26-19-8-12-33-14-18(19)23(31)27-21/h1-4,16,18-21,26H,5-14H2,(H,27,31)/t18?,19?,20-,21?/m0/s1
InChIKeyPRNOHAACWIDTLD-WVEVRRLPSA-N
MW458.53 g/mol
LogP0.77
Rot. Bonds5

About 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one

2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 121225838) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID121225838
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(CC3NC(=O)C4COCCC4N3)C2=O)CC1
InChIInChI=1S/C24H31FN4O4/c25-17-3-1-15(2-4-17)22(30)16-5-9-28(10-6-16)20-7-11-29(24(20)32)13-21-26-19-8-12-33-14-18(19)23(31)27-21/h1-4,16,18-21,26H,5-14H2,(H,27,31)/t18?,19?,20-,21?/m0/s1
InChIKeyPRNOHAACWIDTLD-WVEVRRLPSA-N
XLogP0.77
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one (CID 121225838) is 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)C1CCN([C@H]2CCN(CC3NC(=O)C4COCCC4N3)C2=O)CC1.
What is the InChIKey of 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is PRNOHAACWIDTLD-WVEVRRLPSA-N. The full InChI is InChI=1S/C24H31FN4O4/c25-17-3-1-15(2-4-17)22(30)16-5-9-28(10-6-16)20-7-11-29(24(20)32)13-21-26-19-8-12-33-14-18(19)23(31)27-21/h1-4,16,18-21,26H,5-14H2,(H,27,31)/t18?,19?,20-,21?/m0/s1.
What are the key properties of 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one?
2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 458.53 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]methyl]-1,2,3,4a,5,7,8,8a-octahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 121225838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).