3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine

C16H16ClF6N5 — CID 123691903

IUPAC3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine
SMILESCC1CC=CN2C(=N1)C(CC(F)(F)F)N(CCC(F)(F)F)c1nc(Cl)ncc12
InChIInChI=1S/C16H16ClF6N5/c1-9-3-2-5-27-11-8-24-14(17)26-13(11)28(6-4-15(18,19)20)10(12(27)25-9)7-16(21,22)23/h2,5,8-10H,3-4,6-7H2,1H3
InChIKeyVBLPYUASBDDNQN-UHFFFAOYSA-N
MW427.78 g/mol
LogP4.73
Rot. Bonds3

About 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine

3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine (PubChem CID 123691903) has the molecular formula C16H16ClF6N5 and a molecular weight of 427.78 g/mol. Its IUPAC name is 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine.

Molecular Properties

Compound Name3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine
PubChem CID123691903
Molecular FormulaC16H16ClF6N5
Molecular Weight427.78 g/mol
Exact Mass427.10
IUPAC Name3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine
SMILESCC1CC=CN2C(=N1)C(CC(F)(F)F)N(CCC(F)(F)F)c1nc(Cl)ncc12
InChIInChI=1S/C16H16ClF6N5/c1-9-3-2-5-27-11-8-24-14(17)26-13(11)28(6-4-15(18,19)20)10(12(27)25-9)7-16(21,22)23/h2,5,8-10H,3-4,6-7H2,1H3
InChIKeyVBLPYUASBDDNQN-UHFFFAOYSA-N
XLogP4.73
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine?
The IUPAC name of 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine (CID 123691903) is 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine.
What is the SMILES notation for 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine?
The canonical SMILES for 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine is CC1CC=CN2C(=N1)C(CC(F)(F)F)N(CCC(F)(F)F)c1nc(Cl)ncc12.
What is the InChIKey of 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine?
The InChIKey is VBLPYUASBDDNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF6N5/c1-9-3-2-5-27-11-8-24-14(17)26-13(11)28(6-4-15(18,19)20)10(12(27)25-9)7-16(21,22)23/h2,5,8-10H,3-4,6-7H2,1H3.
What are the key properties of 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine?
3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine has a molecular weight of 427.78 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-methyl-6-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-8,9-dihydro-6H-[1,3]diazepino[1,2-f]pteridine is sourced from PubChem (CID 123691903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).