(4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one

C26H25FN4O3 — CID 155986615

IUPAC(4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one
SMILESCN1C(=O)CCC[C@]12CN(C(=O)c1cccc(Oc3ncccn3)c1)C[C@H]2c1ccc(F)cc1
InChIInChI=1S/C26H25FN4O3/c1-30-23(32)7-3-12-26(30)17-31(16-22(26)18-8-10-20(27)11-9-18)24(33)19-5-2-6-21(15-19)34-25-28-13-4-14-29-25/h2,4-6,8-11,13-15,22H,3,7,12,16-17H2,1H3/t22-,26+/m0/s1
InChIKeyYFCCQOPRLZCETE-BKMJKUGQSA-N
MW460.51 g/mol
LogP4.03
Rot. Bonds4

About (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one

(4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 155986615) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one
PubChem CID155986615
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name(4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one
SMILESCN1C(=O)CCC[C@]12CN(C(=O)c1cccc(Oc3ncccn3)c1)C[C@H]2c1ccc(F)cc1
InChIInChI=1S/C26H25FN4O3/c1-30-23(32)7-3-12-26(30)17-31(16-22(26)18-8-10-20(27)11-9-18)24(33)19-5-2-6-21(15-19)34-25-28-13-4-14-29-25/h2,4-6,8-11,13-15,22H,3,7,12,16-17H2,1H3/t22-,26+/m0/s1
InChIKeyYFCCQOPRLZCETE-BKMJKUGQSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-4-(4-fluorophenyl)-6-methyl-2-[2-[(2-methylimidazol-1-yl)methyl]benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 171687451
(4R,5S)-4-(4-fluorophenyl)-2-[3-(pyrimidin-2-ylamino)benzoyl]-2,6-diazaspiro[4.5]decan-7-one
CID 110151655
(5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
CID 129454527
[4-methyl-3-(4-propan-2-yloxyphenyl)piperazin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149404
3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
CID 162661158
[3-(4-fluorophenoxy)phenyl]-[3-(triazol-2-yl)azetidin-1-yl]methanone
CID 131701911
[(2S)-2-ethylpiperidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 95875592
(3-pyrimidin-2-yloxyphenyl)-[3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 110149381
1,6-dimethyl-4-(3-pyridin-2-yloxybenzoyl)piperazin-2-one
CID 146137380
(6R)-1-methyl-8-(quinoline-6-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one
CID 97495370
(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one
CID 129458876
(4S)-8-(3-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97197781

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one (CID 155986615) is (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one is CN1C(=O)CCC[C@]12CN(C(=O)c1cccc(Oc3ncccn3)c1)C[C@H]2c1ccc(F)cc1.
What is the InChIKey of (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is YFCCQOPRLZCETE-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-30-23(32)7-3-12-26(30)17-31(16-22(26)18-8-10-20(27)11-9-18)24(33)19-5-2-6-21(15-19)34-25-28-13-4-14-29-25/h2,4-6,8-11,13-15,22H,3,7,12,16-17H2,1H3/t22-,26+/m0/s1.
What are the key properties of (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one?
(4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 460.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 155986615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).