6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C22H21F2N5O — CID 134792948

IUPAC6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(c2ccccc2F)Cc2c(NCCc3ccc(F)cc3)ncnc21
InChIInChI=1S/C22H21F2N5O/c1-28-13-20(30)29(19-5-3-2-4-18(19)24)12-17-21(26-14-27-22(17)28)25-11-10-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3,(H,25,26,27)
InChIKeyTYBGZERMEAAWIH-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.39
Rot. Bonds5

About 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134792948) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134792948
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCN1CC(=O)N(c2ccccc2F)Cc2c(NCCc3ccc(F)cc3)ncnc21
InChIInChI=1S/C22H21F2N5O/c1-28-13-20(30)29(19-5-3-2-4-18(19)24)12-17-21(26-14-27-22(17)28)25-11-10-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3,(H,25,26,27)
InChIKeyTYBGZERMEAAWIH-UHFFFAOYSA-N
XLogP3.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134792948) is 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CN1CC(=O)N(c2ccccc2F)Cc2c(NCCc3ccc(F)cc3)ncnc21.
What is the InChIKey of 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is TYBGZERMEAAWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-28-13-20(30)29(19-5-3-2-4-18(19)24)12-17-21(26-14-27-22(17)28)25-11-10-15-6-8-16(23)9-7-15/h2-9,14H,10-13H2,1H3,(H,25,26,27).
What are the key properties of 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 409.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-4-[2-(4-fluorophenyl)ethylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134792948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).