7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C20H23ClFN3O2 — CID 135865498

IUPAC7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cc(F)cc(Cl)c1O)C2
InChIInChI=1S/C20H23ClFN3O2/c21-16-9-14(22)8-13(18(16)26)10-25-7-6-15-17(11-25)23-19(24-20(15)27)12-4-2-1-3-5-12/h8-9,12,26H,1-7,10-11H2,(H,23,24,27)
InChIKeyKWNCZLSDKNUWNL-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.87
Rot. Bonds3

About 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865498) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865498
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cc(F)cc(Cl)c1O)C2
InChIInChI=1S/C20H23ClFN3O2/c21-16-9-14(22)8-13(18(16)26)10-25-7-6-15-17(11-25)23-19(24-20(15)27)12-4-2-1-3-5-12/h8-9,12,26H,1-7,10-11H2,(H,23,24,27)
InChIKeyKWNCZLSDKNUWNL-UHFFFAOYSA-N
XLogP3.87
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(3-Chloro-2-hydroxyphenyl)-5-ethyl-3-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidin-4-one
CID 135519381
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865157
7-[(3,5-Dichloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865164
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865337
7-[(3-Chloro-2-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865344
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865417
7-[(3-Chloro-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865424
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865471
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865475
2-(4-Aminophenyl)-7-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865476
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865477
7-[(3-Chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865478

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865498) is 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cc(F)cc(Cl)c1O)C2.
What is the InChIKey of 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KWNCZLSDKNUWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c21-16-9-14(22)8-13(18(16)26)10-25-7-6-15-17(11-25)23-19(24-20(15)27)12-4-2-1-3-5-12/h8-9,12,26H,1-7,10-11H2,(H,23,24,27).
What are the key properties of 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 391.87 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).