4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C18H17N5O3 — CID 74763143

IUPAC4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3C3COC3)c1)CCO2
InChIInChI=1S/C18H17N5O3/c19-16-15-17(21-10-20-16)26-6-5-23(18(15)24)12-1-2-14-11(7-12)3-4-22(14)13-8-25-9-13/h1-4,7,10,13H,5-6,8-9H2,(H2,19,20,21)
InChIKeyQPDRVZIQNRAIPV-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.62
Rot. Bonds2

About 4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763143) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763143
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc3c(ccn3C3COC3)c1)CCO2
InChIInChI=1S/C18H17N5O3/c19-16-15-17(21-10-20-16)26-6-5-23(18(15)24)12-1-2-14-11(7-12)3-4-22(14)13-8-25-9-13/h1-4,7,10,13H,5-6,8-9H2,(H2,19,20,21)
InChIKeyQPDRVZIQNRAIPV-UHFFFAOYSA-N
XLogP1.62
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763143) is 4-amino-6-[1-(oxetan-3-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-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc3c(ccn3C3COC3)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is QPDRVZIQNRAIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c19-16-15-17(21-10-20-16)26-6-5-23(18(15)24)12-1-2-14-11(7-12)3-4-22(14)13-8-25-9-13/h1-4,7,10,13H,5-6,8-9H2,(H2,19,20,21).
What are the key properties of 4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 351.37 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(oxetan-3-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).