(5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one

C24H21FN4O5 — CID 129454527

IUPAC(5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
SMILESO=C(c1cccc(Oc2ncccn2)c1)N1CCOC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C24H21FN4O5/c25-18-5-7-19(8-6-18)29-15-24(34-23(29)31)14-28(11-12-32-16-24)21(30)17-3-1-4-20(13-17)33-22-26-9-2-10-27-22/h1-10,13H,11-12,14-16H2/t24-/m0/s1
InChIKeyFCXNDLZGWBRDBQ-DEOSSOPVSA-N
MW464.45 g/mol
LogP3.28
Rot. Bonds4

About (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one

(5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one (PubChem CID 129454527) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
PubChem CID129454527
Molecular FormulaC24H21FN4O5
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Name(5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
SMILESO=C(c1cccc(Oc2ncccn2)c1)N1CCOC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)O2
InChIInChI=1S/C24H21FN4O5/c25-18-5-7-19(8-6-18)29-15-24(34-23(29)31)14-28(11-12-32-16-24)21(30)17-3-1-4-20(13-17)33-22-26-9-2-10-27-22/h1-10,13H,11-12,14-16H2/t24-/m0/s1
InChIKeyFCXNDLZGWBRDBQ-DEOSSOPVSA-N
XLogP3.28
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-7-[(3-pyrimidin-2-yloxyphenyl)methyl]-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one
CID 110150328
[3-(4-methylpyrimidin-2-yl)oxyphenyl]-morpholin-4-ylmethanone
CID 56921253
(5S)-7-[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125018428
(4R,5S)-4-(4-fluorophenyl)-6-methyl-2-(3-pyrimidin-2-yloxybenzoyl)-2,6-diazaspiro[4.5]decan-7-one
CID 155986615
4-(4-fluorophenyl)-8-(thiophene-2-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131656880
(6S)-4-(4-fluorophenyl)-N,N-dimethyl-3-oxo-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 97374585
3-(3-fluorophenyl)-9-(2-morpholin-4-ylpyridine-4-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 110151941
4-(4-fluorophenyl)-8-(2-methylpyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999610
3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
CID 162661158
(3-pyrimidin-2-yloxyphenyl)-[(6R)-6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125026126
8-benzoyl-4-(4-fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-3-one
CID 155999581
[3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110150685

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one (CID 129454527) is (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one is O=C(c1cccc(Oc2ncccn2)c1)N1CCOC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)O2.
What is the InChIKey of (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
The InChIKey is FCXNDLZGWBRDBQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21FN4O5/c25-18-5-7-19(8-6-18)29-15-24(34-23(29)31)14-28(11-12-32-16-24)21(30)17-3-1-4-20(13-17)33-22-26-9-2-10-27-22/h1-10,13H,11-12,14-16H2/t24-/m0/s1.
What are the key properties of (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one?
(5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one has a molecular weight of 464.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(4-fluorophenyl)-7-(3-pyrimidin-2-yloxybenzoyl)-1,10-dioxa-3,7-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 129454527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).