4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C21H19N7O2 — CID 74763436

IUPAC4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1
InChIInChI=1S/C21H19N7O2/c1-2-17-23-10-15(11-24-17)27-6-5-13-9-14(3-4-16(13)27)28-7-8-30-20-18(21(28)29)19(22)25-12-26-20/h3-6,9-12H,2,7-8H2,1H3,(H2,22,25,26)
InChIKeyGXBWWCJHVDVLCV-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.39
Rot. Bonds3

About 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763436) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763436
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCCc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1
InChIInChI=1S/C21H19N7O2/c1-2-17-23-10-15(11-24-17)27-6-5-13-9-14(3-4-16(13)27)28-7-8-30-20-18(21(28)29)19(22)25-12-26-20/h3-6,9-12H,2,7-8H2,1H3,(H2,22,25,26)
InChIKeyGXBWWCJHVDVLCV-UHFFFAOYSA-N
XLogP2.39
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763436) is 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is CCc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1.
What is the InChIKey of 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is GXBWWCJHVDVLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-2-17-23-10-15(11-24-17)27-6-5-13-9-14(3-4-16(13)27)28-7-8-30-20-18(21(28)29)19(22)25-12-26-20/h3-6,9-12H,2,7-8H2,1H3,(H2,22,25,26).
What are the key properties of 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 401.43 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(2-ethylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).