1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

C31H30ClFN4O3 — CID 166167153

IUPAC1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cnc(C5CC5)c(N5CC(C)(O)C6(CC6)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C31H30ClFN4O3/c1-30(40)16-36(17-31(30)7-8-31)26-12-20(15-34-27(26)18-3-4-18)23-14-21(33)13-22(28(23)38)19-5-6-25(24(32)11-19)37-10-9-35(2)29(37)39/h5-6,9-15,18,38,40H,3-4,7-8,16-17H2,1-2H3
InChIKeyDMXMGGKHMHSLBY-UHFFFAOYSA-N
MW561.06 g/mol
LogP5.63
Rot. Bonds5

About 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166167153) has the molecular formula C31H30ClFN4O3 and a molecular weight of 561.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166167153
Molecular FormulaC31H30ClFN4O3
Molecular Weight561.06 g/mol
Exact Mass560.20
IUPAC Name1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cnc(C5CC5)c(N5CC(C)(O)C6(CC6)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C31H30ClFN4O3/c1-30(40)16-36(17-31(30)7-8-31)26-12-20(15-34-27(26)18-3-4-18)23-14-21(33)13-22(28(23)38)19-5-6-25(24(32)11-19)37-10-9-35(2)29(37)39/h5-6,9-15,18,38,40H,3-4,7-8,16-17H2,1-2H3
InChIKeyDMXMGGKHMHSLBY-UHFFFAOYSA-N
XLogP5.63
TPSA83.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166167153) is 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cnc(C5CC5)c(N5CC(C)(O)C6(CC6)C5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is DMXMGGKHMHSLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O3/c1-30(40)16-36(17-31(30)7-8-31)26-12-20(15-34-27(26)18-3-4-18)23-14-21(33)13-22(28(23)38)19-5-6-25(24(32)11-19)37-10-9-35(2)29(37)39/h5-6,9-15,18,38,40H,3-4,7-8,16-17H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 561.06 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-[6-cyclopropyl-5-(7-hydroxy-7-methyl-5-azaspiro[2.4]heptan-5-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).