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

C16H16ClFN2O — CID 135975205

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2c(F)cccc2Cl)nc2c1CCCCC2
InChIInChI=1S/C16H16ClFN2O/c17-12-6-4-7-13(18)11(12)9-15-19-14-8-3-1-2-5-10(14)16(21)20-15/h4,6-7H,1-3,5,8-9H2,(H,19,20,21)
InChIKeyYHQDGNKYGPISRJ-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.42
Rot. Bonds2

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

2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975205) has the molecular formula C16H16ClFN2O and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975205
Molecular FormulaC16H16ClFN2O
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2c(F)cccc2Cl)nc2c1CCCCC2
InChIInChI=1S/C16H16ClFN2O/c17-12-6-4-7-13(18)11(12)9-15-19-14-8-3-1-2-5-10(14)16(21)20-15/h4,6-7H,1-3,5,8-9H2,(H,19,20,21)
InChIKeyYHQDGNKYGPISRJ-UHFFFAOYSA-N
XLogP3.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975205) is 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(Cc2c(F)cccc2Cl)nc2c1CCCCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is YHQDGNKYGPISRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O/c17-12-6-4-7-13(18)11(12)9-15-19-14-8-3-1-2-5-10(14)16(21)20-15/h4,6-7H,1-3,5,8-9H2,(H,19,20,21).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 306.77 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).