6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one

C31H35F2N5O3 — CID 146627546

IUPAC6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1
InChIInChI=1S/C31H35F2N5O3/c32-24-7-3-5-22(15-24)26-17-28(39)37(21-35-26)20-31(41)11-13-36(19-30(31)9-1-2-10-30)29(40)38-14-12-34-18-27(38)23-6-4-8-25(33)16-23/h3-8,15-17,21,27,34,41H,1-2,9-14,18-20H2/t27-,31+/m0/s1
InChIKeyIQRBUYDVTUKLPC-JTSJOTPCSA-N
MW563.65 g/mol
LogP3.95
Rot. Bonds4

About 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one

6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (PubChem CID 146627546) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
PubChem CID146627546
Molecular FormulaC31H35F2N5O3
Molecular Weight563.65 g/mol
Exact Mass563.27
IUPAC Name6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
SMILESO=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1
InChIInChI=1S/C31H35F2N5O3/c32-24-7-3-5-22(15-24)26-17-28(39)37(21-35-26)20-31(41)11-13-36(19-30(31)9-1-2-10-30)29(40)38-14-12-34-18-27(38)23-6-4-8-25(33)16-23/h3-8,15-17,21,27,34,41H,1-2,9-14,18-20H2/t27-,31+/m0/s1
InChIKeyIQRBUYDVTUKLPC-JTSJOTPCSA-N
XLogP3.95
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The IUPAC name of 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one (CID 146627546) is 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is O=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1.
What is the InChIKey of 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
The InChIKey is IQRBUYDVTUKLPC-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c32-24-7-3-5-22(15-24)26-17-28(39)37(21-35-26)20-31(41)11-13-36(19-30(31)9-1-2-10-30)29(40)38-14-12-34-18-27(38)23-6-4-8-25(33)16-23/h3-8,15-17,21,27,34,41H,1-2,9-14,18-20H2/t27-,31+/m0/s1.
What are the key properties of 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one?
6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one has a molecular weight of 563.65 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-3-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 146627546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).