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

C20H17N7O2 — CID 74763292

IUPAC4-amino-6-[1-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1
InChIInChI=1S/C20H17N7O2/c1-12-22-9-15(10-23-12)26-5-4-13-8-14(2-3-16(13)26)27-6-7-29-19-17(20(27)28)18(21)24-11-25-19/h2-5,8-11H,6-7H2,1H3,(H2,21,24,25)
InChIKeyHKIWKXZGOHTFOM-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.14
Rot. Bonds2

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

4-amino-6-[1-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 74763292) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-amino-6-[1-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[1-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID74763292
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name4-amino-6-[1-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESCc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1
InChIInChI=1S/C20H17N7O2/c1-12-22-9-15(10-23-12)26-5-4-13-8-14(2-3-16(13)26)27-6-7-29-19-17(20(27)28)18(21)24-11-25-19/h2-5,8-11H,6-7H2,1H3,(H2,21,24,25)
InChIKeyHKIWKXZGOHTFOM-UHFFFAOYSA-N
XLogP2.14
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.14
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-methylpyrimidin-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-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 74763292) is 4-amino-6-[1-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Cc1ncc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4=O)ccc32)cn1.
What is the InChIKey of 4-amino-6-[1-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is HKIWKXZGOHTFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c1-12-22-9-15(10-23-12)26-5-4-13-8-14(2-3-16(13)26)27-6-7-29-19-17(20(27)28)18(21)24-11-25-19/h2-5,8-11H,6-7H2,1H3,(H2,21,24,25).
What are the key properties of 4-amino-6-[1-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[1-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 387.40 g/mol, XLogP of 2.14, 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-(2-methylpyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 74763292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).