methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate

C19H14ClFN4O3 — CID 67109467

IUPACmethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc2c1Nc1ccccc1N2
InChIInChI=1S/C19H14ClFN4O3/c1-27-16-10(20)8-7-9(13(16)21)17-24-15(19(26)28-2)14-18(25-17)23-12-6-4-3-5-11(12)22-14/h3-8,22H,1-2H3,(H,23,24,25)
InChIKeyDLUDVDLXCWBACN-UHFFFAOYSA-N
MW400.80 g/mol
LogP4.53
Rot. Bonds3

About methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate

methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate (PubChem CID 67109467) has the molecular formula C19H14ClFN4O3 and a molecular weight of 400.80 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate
PubChem CID67109467
Molecular FormulaC19H14ClFN4O3
Molecular Weight400.80 g/mol
Exact Mass400.07
IUPAC Namemethyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc2c1Nc1ccccc1N2
InChIInChI=1S/C19H14ClFN4O3/c1-27-16-10(20)8-7-9(13(16)21)17-24-15(19(26)28-2)14-18(25-17)23-12-6-4-3-5-11(12)22-14/h3-8,22H,1-2H3,(H,23,24,25)
InChIKeyDLUDVDLXCWBACN-UHFFFAOYSA-N
XLogP4.53
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate (CID 67109467) is methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)nc2c1Nc1ccccc1N2.
What is the InChIKey of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate?
The InChIKey is DLUDVDLXCWBACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O3/c1-27-16-10(20)8-7-9(13(16)21)17-24-15(19(26)28-2)14-18(25-17)23-12-6-4-3-5-11(12)22-14/h3-8,22H,1-2H3,(H,23,24,25).
What are the key properties of methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate?
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate has a molecular weight of 400.80 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5,10-dihydrobenzo[g]pteridine-4-carboxylate is sourced from PubChem (CID 67109467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).