2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C15H14ClFN2O — CID 135975329

IUPAC2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)c(F)c2)nc2c1CCCCC2
InChIInChI=1S/C15H14ClFN2O/c16-11-7-6-9(8-12(11)17)14-18-13-5-3-1-2-4-10(13)15(20)19-14/h6-8H,1-5H2,(H,18,19,20)
InChIKeyYUIAWDKXZGVEQD-UHFFFAOYSA-N
MW292.74 g/mol
LogP3.50
Rot. Bonds1

About 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975329) has the molecular formula C15H14ClFN2O and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975329
Molecular FormulaC15H14ClFN2O
Molecular Weight292.74 g/mol
Exact Mass292.08
IUPAC Name2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(Cl)c(F)c2)nc2c1CCCCC2
InChIInChI=1S/C15H14ClFN2O/c16-11-7-6-9(8-12(11)17)14-18-13-5-3-1-2-4-10(13)15(20)19-14/h6-8H,1-5H2,(H,18,19,20)
InChIKeyYUIAWDKXZGVEQD-UHFFFAOYSA-N
XLogP3.50
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975329) is 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(Cl)c(F)c2)nc2c1CCCCC2.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is YUIAWDKXZGVEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O/c16-11-7-6-9(8-12(11)17)14-18-13-5-3-1-2-4-10(13)15(20)19-14/h6-8H,1-5H2,(H,18,19,20).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 292.74 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).