1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

C26H21ClFN5O2 — CID 166166329

IUPAC1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC#CNCC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C26H21ClFN5O2/c1-31-11-12-33(26(31)35)23-4-3-17(13-22(23)27)20-15-19(28)16-21(25(20)34)18-5-7-30-24(14-18)32-9-2-6-29-8-10-32/h3-5,7,11-16,29,34H,8-10H2,1H3
InChIKeyQNAXARALYOBHBQ-UHFFFAOYSA-N
MW489.94 g/mol
LogP3.77
Rot. Bonds4

About 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166166329) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166166329
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC Name1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC#CNCC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C26H21ClFN5O2/c1-31-11-12-33(26(31)35)23-4-3-17(13-22(23)27)20-15-19(28)16-21(25(20)34)18-5-7-30-24(14-18)32-9-2-6-29-8-10-32/h3-5,7,11-16,29,34H,8-10H2,1H3
InChIKeyQNAXARALYOBHBQ-UHFFFAOYSA-N
XLogP3.77
TPSA75.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166166329) is 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC#CNCC5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is QNAXARALYOBHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c1-31-11-12-33(26(31)35)23-4-3-17(13-22(23)27)20-15-19(28)16-21(25(20)34)18-5-7-30-24(14-18)32-9-2-6-29-8-10-32/h3-5,7,11-16,29,34H,8-10H2,1H3.
What are the key properties of 1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 489.94 g/mol, XLogP of 3.77, 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-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).