2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone

C23H20F3N5O3 — CID 134807428

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)15-2-1-3-16(10-15)29-22-28-11-17-18(30-22)12-31(7-6-27-17)21(32)9-14-4-5-19-20(8-14)34-13-33-19/h1-5,8,10-11,27H,6-7,9,12-13H2,(H,28,29,30)
InChIKeyPFQJUFGROLRBNZ-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.96
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone (PubChem CID 134807428) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
PubChem CID134807428
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)15-2-1-3-16(10-15)29-22-28-11-17-18(30-22)12-31(7-6-27-17)21(32)9-14-4-5-19-20(8-14)34-13-33-19/h1-5,8,10-11,27H,6-7,9,12-13H2,(H,28,29,30)
InChIKeyPFQJUFGROLRBNZ-UHFFFAOYSA-N
XLogP3.96
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone (CID 134807428) is 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
The InChIKey is PFQJUFGROLRBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c24-23(25,26)15-2-1-3-16(10-15)29-22-28-11-17-18(30-22)12-31(7-6-27-17)21(32)9-14-4-5-19-20(8-14)34-13-33-19/h1-5,8,10-11,27H,6-7,9,12-13H2,(H,28,29,30).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone has a molecular weight of 471.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone is sourced from PubChem (CID 134807428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).