(4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol

C25H18ClFN4O — CID 90101106

IUPAC(4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)(c1ccnc(F)c1)c1ccc2ncc(-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C25H18ClFN4O/c1-31-12-11-29-24(31)25(32,18-9-10-28-22(27)14-18)17-7-8-21-19(13-17)23(26)20(15-30-21)16-5-3-2-4-6-16/h2-15,32H,1H3
InChIKeyZYAADSKQQCYDMZ-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.11
Rot. Bonds4

About (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol

(4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol (PubChem CID 90101106) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name(4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol
PubChem CID90101106
Molecular FormulaC25H18ClFN4O
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC Name(4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)(c1ccnc(F)c1)c1ccc2ncc(-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C25H18ClFN4O/c1-31-12-11-29-24(31)25(32,18-9-10-28-22(27)14-18)17-7-8-21-19(13-17)23(26)20(15-30-21)16-5-3-2-4-6-16/h2-15,32H,1H3
InChIKeyZYAADSKQQCYDMZ-UHFFFAOYSA-N
XLogP5.11
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol?
The IUPAC name of (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol (CID 90101106) is (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol is Cn1ccnc1C(O)(c1ccnc(F)c1)c1ccc2ncc(-c3ccccc3)c(Cl)c2c1.
What is the InChIKey of (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol?
The InChIKey is ZYAADSKQQCYDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c1-31-12-11-29-24(31)25(32,18-9-10-28-22(27)14-18)17-7-8-21-19(13-17)23(26)20(15-30-21)16-5-3-2-4-6-16/h2-15,32H,1H3.
What are the key properties of (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol?
(4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol has a molecular weight of 444.90 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-phenylquinolin-6-yl)-(2-fluoro-4-pyridinyl)-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 90101106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).