1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

C27H25ClFN5O2 — CID 166165572

IUPAC1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cncc(N5CCNC6(CC6)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H25ClFN5O2/c1-32-8-9-34(26(32)36)24-3-2-17(11-23(24)28)21-12-19(29)13-22(25(21)35)18-10-20(15-30-14-18)33-7-6-31-27(16-33)4-5-27/h2-3,8-15,31,35H,4-7,16H2,1H3
InChIKeyIMRMKWDEWVTKST-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.35
Rot. Bonds4

About 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165572) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165572
Molecular FormulaC27H25ClFN5O2
Molecular Weight505.98 g/mol
Exact Mass505.17
IUPAC Name1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cncc(N5CCNC6(CC6)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H25ClFN5O2/c1-32-8-9-34(26(32)36)24-3-2-17(11-23(24)28)21-12-19(29)13-22(25(21)35)18-10-20(15-30-14-18)33-7-6-31-27(16-33)4-5-27/h2-3,8-15,31,35H,4-7,16H2,1H3
InChIKeyIMRMKWDEWVTKST-UHFFFAOYSA-N
XLogP4.35
TPSA75.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166165572) is 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cncc(N5CCNC6(CC6)C5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is IMRMKWDEWVTKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c1-32-8-9-34(26(32)36)24-3-2-17(11-23(24)28)21-12-19(29)13-22(25(21)35)18-10-20(15-30-14-18)33-7-6-31-27(16-33)4-5-27/h2-3,8-15,31,35H,4-7,16H2,1H3.
What are the key properties of 1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[3-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 505.98 g/mol, XLogP of 4.35, 4 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-[5-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).