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

C21H18N6O2 — CID 71062687

IUPAC4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1
InChIInChI=1S/C21H18N6O2/c1-13-2-3-16(11-23-13)26-7-6-14-10-15(4-5-17(14)26)27-8-9-29-20-18(21(27)28)19(22)24-12-25-20/h2-7,10-12H,8-9H2,1H3,(H2,22,24,25)
InChIKeyOOKWFVFVZDYSDN-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.75
Rot. Bonds2

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

4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 71062687) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID71062687
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1
InChIInChI=1S/C21H18N6O2/c1-13-2-3-16(11-23-13)26-7-6-14-10-15(4-5-17(14)26)27-8-9-29-20-18(21(27)28)19(22)24-12-25-20/h2-7,10-12H,8-9H2,1H3,(H2,22,24,25)
InChIKeyOOKWFVFVZDYSDN-UHFFFAOYSA-N
XLogP2.75
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.75
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-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 71062687) is 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cc1ccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1.
What is the InChIKey of 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is OOKWFVFVZDYSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-13-2-3-16(11-23-13)26-7-6-14-10-15(4-5-17(14)26)27-8-9-29-20-18(21(27)28)19(22)24-12-25-20/h2-7,10-12H,8-9H2,1H3,(H2,22,24,25).
What are the key properties of 4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 386.42 g/mol, XLogP of 2.75, 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-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 71062687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).