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

C18H20F3N5O2 — CID 134806874

IUPAC3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one
SMILESCOCCC(=O)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C18H20F3N5O2/c1-28-8-5-16(27)26-7-6-22-14-10-23-17(25-15(14)11-26)24-13-4-2-3-12(9-13)18(19,20)21/h2-4,9-10,22H,5-8,11H2,1H3,(H,23,24,25)
InChIKeyAEKOYRDJLYRVEG-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.03
Rot. Bonds5

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

3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one (PubChem CID 134806874) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one
PubChem CID134806874
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one
SMILESCOCCC(=O)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1
InChIInChI=1S/C18H20F3N5O2/c1-28-8-5-16(27)26-7-6-22-14-10-23-17(25-15(14)11-26)24-13-4-2-3-12(9-13)18(19,20)21/h2-4,9-10,22H,5-8,11H2,1H3,(H,23,24,25)
InChIKeyAEKOYRDJLYRVEG-UHFFFAOYSA-N
XLogP3.03
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one (CID 134806874) is 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one is COCCC(=O)N1CCNc2cnc(Nc3cccc(C(F)(F)F)c3)nc2C1.
What is the InChIKey of 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one?
The InChIKey is AEKOYRDJLYRVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-28-8-5-16(27)26-7-6-22-14-10-23-17(25-15(14)11-26)24-13-4-2-3-12(9-13)18(19,20)21/h2-4,9-10,22H,5-8,11H2,1H3,(H,23,24,25).
What are the key properties of 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one?
3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one has a molecular weight of 395.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[2-[3-(trifluoromethyl)anilino]-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]propan-1-one is sourced from PubChem (CID 134806874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).