3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

C31H35F2N5O2 — CID 165141762

IUPAC3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CCC(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C31H35F2N5O2/c32-25-14-23(15-26(33)16-25)28-18-34-11-13-38(28)30(40)36-12-8-24(31(20-36)9-4-5-10-31)19-37-21-35-27(17-29(37)39)22-6-2-1-3-7-22/h1-3,6-7,14-17,21,24,28,34H,4-5,8-13,18-20H2/t24?,28-/m0/s1
InChIKeyBDBKXEJFLLGCRP-AZKKKJBWSA-N
MW547.65 g/mol
LogP4.84
Rot. Bonds4

About 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one

3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (PubChem CID 165141762) has the molecular formula C31H35F2N5O2 and a molecular weight of 547.65 g/mol. Its IUPAC name is 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
PubChem CID165141762
Molecular FormulaC31H35F2N5O2
Molecular Weight547.65 g/mol
Exact Mass547.28
IUPAC Name3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
SMILESO=C(N1CCC(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C31H35F2N5O2/c32-25-14-23(15-26(33)16-25)28-18-34-11-13-38(28)30(40)36-12-8-24(31(20-36)9-4-5-10-31)19-37-21-35-27(17-29(37)39)22-6-2-1-3-7-22/h1-3,6-7,14-17,21,24,28,34H,4-5,8-13,18-20H2/t24?,28-/m0/s1
InChIKeyBDBKXEJFLLGCRP-AZKKKJBWSA-N
XLogP4.84
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
CID 175786686
3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 167460332
3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 165142209
1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 175786560
6-phenyl-3-[[1-[(2R)-2-phenylpiperazine-1-carbonyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 165142283
3-[[10-hydroxy-7-(2-phenylpiperazine-1-carbonyl)-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 139370033
(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride
CID 167460442
3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
CID 167460333
2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid
CID 175786694
N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide
CID 175835547
3-[[(10S)-7-[2-(3,4-difluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 146627507
3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel
CID 167460293

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one (CID 165141762) is 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is O=C(N1CCC(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
The InChIKey is BDBKXEJFLLGCRP-AZKKKJBWSA-N. The full InChI is InChI=1S/C31H35F2N5O2/c32-25-14-23(15-26(33)16-25)28-18-34-11-13-38(28)30(40)36-12-8-24(31(20-36)9-4-5-10-31)19-37-21-35-27(17-29(37)39)22-6-2-1-3-7-22/h1-3,6-7,14-17,21,24,28,34H,4-5,8-13,18-20H2/t24?,28-/m0/s1.
What are the key properties of 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one?
3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one has a molecular weight of 547.65 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 165141762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).