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4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol

C22H20BrN5O3 — CID 166701522

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol
SMILESCOc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4O)ccc32)c1Br
InChIInChI=1S/C22H20BrN5O3/c1-30-17-4-2-3-16(19(17)23)28-8-7-13-11-14(5-6-15(13)28)27-9-10-31-21-18(22(27)29)20(24)25-12-26-21/h2-8,11-12,22,29H,9-10H2,1H3,(H2,24,25,26)
InChIKeyWRIIVOYVNAAKBB-UHFFFAOYSA-N
MW482.34 g/mol
LogP3.66
Rot. Bonds3

About 4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol

4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol (PubChem CID 166701522) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol.

Molecular Properties

Compound Name4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol
PubChem CID166701522
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Name4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol
SMILESCOc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4O)ccc32)c1Br
InChIInChI=1S/C22H20BrN5O3/c1-30-17-4-2-3-16(19(17)23)28-8-7-13-11-14(5-6-15(13)28)27-9-10-31-21-18(22(27)29)20(24)25-12-26-21/h2-8,11-12,22,29H,9-10H2,1H3,(H2,24,25,26)
InChIKeyWRIIVOYVNAAKBB-UHFFFAOYSA-N
XLogP3.66
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.66
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-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol?
The IUPAC name of 4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol (CID 166701522) is 4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol.
What is the SMILES notation for 4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol?
The canonical SMILES for 4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol is COc1cccc(-n2ccc3cc(N4CCOc5ncnc(N)c5C4O)ccc32)c1Br.
What is the InChIKey of 4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol?
The InChIKey is WRIIVOYVNAAKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c1-30-17-4-2-3-16(19(17)23)28-8-7-13-11-14(5-6-15(13)28)27-9-10-31-21-18(22(27)29)20(24)25-12-26-21/h2-8,11-12,22,29H,9-10H2,1H3,(H2,24,25,26).
What are the key properties of 4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol?
4-amino-6-[1-(2-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol has a molecular weight of 482.34 g/mol, XLogP of 3.66, 3 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-bromo-3-methoxyphenyl)indol-5-yl]-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-5-ol is sourced from PubChem (CID 166701522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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