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

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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Related Compounds

4-amino-6-[1-[2-(trifluoromethoxy)phenyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763213
4-amino-6-[1-(2-methoxypyrimidin-5-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763508
4-amino-6-[1-(2-cyclopentyloxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-hydroxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-amino-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(2-phenylmethoxyphenyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 159214400
4-amino-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;4-chloro-6-[1-(5-methyl-1,3,4-oxadiazol-2-yl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;methane;sulfane
CID 157451163
6-[1-(2-methoxyphenyl)indol-5-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 76902769
4-amino-6-[1-(6-methyl-3-pyridinyl)indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;bis(4-amino-6-(1-pyridin-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one);bis(4-amino-6-(1-pyridin-2-ylpyrrolo[2,3-b]pyridin-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one)
CID 160820987
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
4-[1-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]-2,3-dihydro-1,4-benzoxazine
CID 142182808
[5-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-propylindol-2-yl] hydrogen carbonate
CID 121433516
4-amino-6-(7-morpholin-4-yl-1-propan-2-ylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763433
1-(3-bromo-4-methoxyphenyl)indole
CID 175262004
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indole-5-carboxamide
CID 135203794

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).