4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H16N6O3 — CID 74763362

IUPAC4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccc3O)c1)CCO2
InChIInChI=1S/C20H16N6O3/c21-17-16-19(24-11-23-17)29-8-7-25(20(16)28)13-9-12-5-6-26(18(12)22-10-13)14-3-1-2-4-15(14)27/h1-6,9-11,27H,7-8H2,(H2,21,23,24)
InChIKeyOANBXFUGYXBKJL-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.14
Rot. Bonds2

About 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763362) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763362
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccc3O)c1)CCO2
InChIInChI=1S/C20H16N6O3/c21-17-16-19(24-11-23-17)29-8-7-25(20(16)28)13-9-12-5-6-26(18(12)22-10-13)14-3-1-2-4-15(14)27/h1-6,9-11,27H,7-8H2,(H2,21,23,24)
InChIKeyOANBXFUGYXBKJL-UHFFFAOYSA-N
XLogP2.14
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763362) is 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1cnc3c(ccn3-c3ccccc3O)c1)CCO2.
What is the InChIKey of 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is OANBXFUGYXBKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c21-17-16-19(24-11-23-17)29-8-7-25(20(16)28)13-9-12-5-6-26(18(12)22-10-13)14-3-1-2-4-15(14)27/h1-6,9-11,27H,7-8H2,(H2,21,23,24).
What are the key properties of 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 388.39 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(2-hydroxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).