7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one

C28H31F2N3O3 — CID 58122325

IUPAC7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one
SMILESCOc1cc(C2CCCC23CCCN([C@@H](CO)c2cc(F)cc(F)c2)C3=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H31F2N3O3/c1-18-15-32(17-31-18)24-7-6-19(13-26(24)36-2)23-5-3-8-28(23)9-4-10-33(27(28)35)25(16-34)20-11-21(29)14-22(30)12-20/h6-7,11-15,17,23,25,34H,3-5,8-10,16H2,1-2H3/t23?,25-,28?/m0/s1
InChIKeyPOQVTZXXLPUYDJ-RXFKJLCSSA-N
MW495.57 g/mol
LogP5.08
Rot. Bonds6

About 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one

7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one (PubChem CID 58122325) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one
PubChem CID58122325
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one
SMILESCOc1cc(C2CCCC23CCCN([C@@H](CO)c2cc(F)cc(F)c2)C3=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C28H31F2N3O3/c1-18-15-32(17-31-18)24-7-6-19(13-26(24)36-2)23-5-3-8-28(23)9-4-10-33(27(28)35)25(16-34)20-11-21(29)14-22(30)12-20/h6-7,11-15,17,23,25,34H,3-5,8-10,16H2,1-2H3/t23?,25-,28?/m0/s1
InChIKeyPOQVTZXXLPUYDJ-RXFKJLCSSA-N
XLogP5.08
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4-methylidene-5-azaspiro[2.5]octan-5-yl]ethanol
CID 70259264
6-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122323
2-[3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-methylidenepiperidin-1-yl]-2-(3,4,5-trifluorophenyl)ethanol
CID 70256794
6-[1-(3,5-difluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122408
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271455
(3E)-1-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170860
5-cyclopropyl-1-[(1R)-1-(5-fluoro-3-pyridinyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70270238
6-cyclopropyl-2-[(1R)-2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
CID 70270905
dichloromethane;1-[1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one;1-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]piperidin-2-one
CID 158230054
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-5,6-dihydro-3aH-pyrazolo[4,3-b][1,4]oxazine
CID 58110609

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one?
The IUPAC name of 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one (CID 58122325) is 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one?
The canonical SMILES for 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one is COc1cc(C2CCCC23CCCN([C@@H](CO)c2cc(F)cc(F)c2)C3=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one?
The InChIKey is POQVTZXXLPUYDJ-RXFKJLCSSA-N. The full InChI is InChI=1S/C28H31F2N3O3/c1-18-15-32(17-31-18)24-7-6-19(13-26(24)36-2)23-5-3-8-28(23)9-4-10-33(27(28)35)25(16-34)20-11-21(29)14-22(30)12-20/h6-7,11-15,17,23,25,34H,3-5,8-10,16H2,1-2H3/t23?,25-,28?/m0/s1.
What are the key properties of 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one?
7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one has a molecular weight of 495.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-(3,5-difluorophenyl)-2-hydroxyethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-azaspiro[4.5]decan-6-one is sourced from PubChem (CID 58122325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).