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

C22H20FN5O3 — CID 134809525

IUPAC2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCNc2cnc(Nc3cccc(F)c3)nc2C1
InChIInChI=1S/C22H20FN5O3/c23-15-2-1-3-16(10-15)26-22-25-11-17-18(27-22)12-28(7-6-24-17)21(29)9-14-4-5-19-20(8-14)31-13-30-19/h1-5,8,10-11,24H,6-7,9,12-13H2,(H,25,26,27)
InChIKeyDPDLRUFROUDVSJ-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.08
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone (PubChem CID 134809525) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluoroanilino)-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-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
PubChem CID134809525
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCNc2cnc(Nc3cccc(F)c3)nc2C1
InChIInChI=1S/C22H20FN5O3/c23-15-2-1-3-16(10-15)26-22-25-11-17-18(27-22)12-28(7-6-24-17)21(29)9-14-4-5-19-20(8-14)31-13-30-19/h1-5,8,10-11,24H,6-7,9,12-13H2,(H,25,26,27)
InChIKeyDPDLRUFROUDVSJ-UHFFFAOYSA-N
XLogP3.08
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.08
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-fluoroanilino)-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-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone (CID 134809525) is 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCNc2cnc(Nc3cccc(F)c3)nc2C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
The InChIKey is DPDLRUFROUDVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c23-15-2-1-3-16(10-15)26-22-25-11-17-18(27-22)12-28(7-6-24-17)21(29)9-14-4-5-19-20(8-14)31-13-30-19/h1-5,8,10-11,24H,6-7,9,12-13H2,(H,25,26,27).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone has a molecular weight of 421.43 g/mol, XLogP of 3.08, 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-fluoroanilino)-5,6,7,9-tetrahydropyrimido[5,4-e][1,4]diazepin-8-yl]ethanone is sourced from PubChem (CID 134809525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).