10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one

C22H20F2N4O — CID 71242690

IUPAC10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one
SMILESC=c1nc2c(c(=O)[nH]1)=Nc1cc(C)c(C)cc1N2CCCc1c(F)cccc1F
InChIInChI=1S/C22H20F2N4O/c1-12-10-18-19(11-13(12)2)28(21-20(27-18)22(29)26-14(3)25-21)9-5-6-15-16(23)7-4-8-17(15)24/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,26,29)
InChIKeyXCRQYIRSMDZRQZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.11
Rot. Bonds4

About 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one

10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one (PubChem CID 71242690) has the molecular formula C22H20F2N4O and a molecular weight of 394.43 g/mol. Its IUPAC name is 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one.

Molecular Properties

Compound Name10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one
PubChem CID71242690
Molecular FormulaC22H20F2N4O
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one
SMILESC=c1nc2c(c(=O)[nH]1)=Nc1cc(C)c(C)cc1N2CCCc1c(F)cccc1F
InChIInChI=1S/C22H20F2N4O/c1-12-10-18-19(11-13(12)2)28(21-20(27-18)22(29)26-14(3)25-21)9-5-6-15-16(23)7-4-8-17(15)24/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,26,29)
InChIKeyXCRQYIRSMDZRQZ-UHFFFAOYSA-N
XLogP3.11
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one?
The IUPAC name of 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one (CID 71242690) is 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one.
What is the SMILES notation for 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one?
The canonical SMILES for 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one is C=c1nc2c(c(=O)[nH]1)=Nc1cc(C)c(C)cc1N2CCCc1c(F)cccc1F.
What is the InChIKey of 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one?
The InChIKey is XCRQYIRSMDZRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O/c1-12-10-18-19(11-13(12)2)28(21-20(27-18)22(29)26-14(3)25-21)9-5-6-15-16(23)7-4-8-17(15)24/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,26,29).
What are the key properties of 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one?
10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one has a molecular weight of 394.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethyl-2-methylidenebenzo[g]pteridin-4-one is sourced from PubChem (CID 71242690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).