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

C21H18N6O3 — CID 74763294

IUPAC4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCn1cc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)ccc1=O
InChIInChI=1S/C21H18N6O3/c1-25-11-15(3-5-17(25)28)26-7-6-13-10-14(2-4-16(13)26)27-8-9-30-20-18(21(27)29)19(22)23-12-24-20/h2-7,10-12H,8-9H2,1H3,(H2,22,23,24)
InChIKeyRUWYZEKITTVQDZ-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.74
Rot. Bonds2

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

4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763294) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763294
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCn1cc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)ccc1=O
InChIInChI=1S/C21H18N6O3/c1-25-11-15(3-5-17(25)28)26-7-6-13-10-14(2-4-16(13)26)27-8-9-30-20-18(21(27)29)19(22)23-12-24-20/h2-7,10-12H,8-9H2,1H3,(H2,22,23,24)
InChIKeyRUWYZEKITTVQDZ-UHFFFAOYSA-N
XLogP1.74
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.74
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-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763294) is 4-amino-6-[1-(1-methyl-6-oxo-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-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cn1cc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)ccc1=O.
What is the InChIKey of 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is RUWYZEKITTVQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-25-11-15(3-5-17(25)28)26-7-6-13-10-14(2-4-16(13)26)27-8-9-30-20-18(21(27)29)19(22)23-12-24-20/h2-7,10-12H,8-9H2,1H3,(H2,22,23,24).
What are the key properties of 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 402.41 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[1-(1-methyl-6-oxo-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).